This repository has been archived by the owner on Apr 27, 2023. It is now read-only.
-
Notifications
You must be signed in to change notification settings - Fork 156
/
Copy pathqm9_sample.json
1 lines (1 loc) · 276 KB
/
qm9_sample.json
1
{"116432": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.0144247674, 1.4176749803, -0.0676474999], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0523419666, 0.0081529066, -0.004018499], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.3447622868, -0.6007986394, 0.0166315394], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.9954504103, -0.1582217063, -1.1756489358], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-3.3306278386, -0.6214923899, -1.3024586091], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-3.3595079389, -2.1419737241, -1.4374898138], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.671226776, -2.7954691198, -0.2253741393], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.3435939671, -2.1315337116, 0.1105999894], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.3668502387, -2.7492064267, 0.4639910051], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.601087174, 1.6226459091, -0.8051197698], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.6122493249, -0.4168280871, -0.8503883944], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5818781429, -0.2602189412, 0.9122075218], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.8947382659, -0.2111397837, 0.8940403484], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.9285522327, -0.2977854861, -0.4334747711], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.7381302601, -0.1350680449, -2.1930092977], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-4.3919116467, -2.4964865415, -1.530133402], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.8338257661, -2.4209472495, -2.3574943029], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.3109469591, -2.6704487929, 0.6611773306], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.5046754262, -3.8671787312, -0.3571779098], "properties": {}}]}, "property": {"tag": "gdb", "index": 116432.0, "A": 2.43225, "B": 1.4003, "C": 0.93986, "mu": 3.9213, "alpha": 71.78, "homo": -6.48175548, "lumo": -0.7591980600000001, "gap": 5.72255742, "r2": 1237.8988, "zpve": 4.3433203996000005, "U0": -79.0410352142011, "U": -79.53715345899988, "H": -79.99980168180117, "G": -73.46365061320068, "Cv": 32.459, "omega1": 3796.7514}, "smiles": "OCC1OCCCC1=O\tOC[C@H]1OCCCC1=O\t\n"}, "9942": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0076019354, 1.4041882763, 0.1695040475], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0291249537, -0.0325925106, 0.0617548019], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.4447465206, -0.7429786924, 1.2941232892], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.8209289628, 0.0395803021, 2.363485177], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.3521465176, -0.7317412837, 0.0398163479], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-2.4935894913, 0.1440147058, 0.0901908389], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.4669257018, -1.9576783173, -0.7010049251], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.5613735835, -2.9391377581, -1.3096325847], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7010661269, 1.8273628956, -0.4332802255], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9177061929, 1.7425100621, -0.0924561784], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8244943769, -0.4712149139, -0.5302112376], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0203293186, -1.7031818522, 1.5699399238], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.519589186, 0.9394005086, 2.135543837], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.0824188743, 0.0288133607, -0.7255635635], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.0449503134, -0.0307981429, 0.9241351117], "properties": {}}]}, "property": {"tag": "gdb", "index": 9942.0, "A": 3.41539, "B": 1.51705, "C": 1.45691, "mu": 3.559, "alpha": 63.15, "homo": -6.70216782, "lumo": 0.42721897999999997, "gap": 7.129386800000001, "r2": 914.9622, "zpve": 3.2439526282, "U0": -61.303909986400406, "U": -61.65537242879936, "H": -62.01518877099733, "G": -56.93860277559933, "Cv": 30.601, "omega1": 3606.9727}, "smiles": "NC1C(O)C1(N)C#N\tN[C@H]1[C@@H](O)[C@]1(N)C#N\t\n"}, "52186": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.3300474199, 0.1907505754, 0.6429297735], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.3613919011, 1.3746060191, 0.5163379682], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.8813097266, 1.9677108509, -0.5870741586], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.9294650254, 3.3914336752, -0.6122812901], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.2723210775, 3.8941389751, -0.1272454503], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.4243755525, 5.4123270442, 0.0740521289], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.5727931811, 5.034724965, 1.5497423159], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [2.7478140547, 5.5782302394, 2.5884494041], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [2.4288819586, 3.6837753297, 1.3186839502], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0284316443, 2.1021274524, 1.2515623108], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7727374044, 3.6907016833, -1.6528856784], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.1250373754, 3.8214635688, -0.0012948444], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.0886789844, 3.4008324791, -0.6591688674], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.3082244873, 5.8752584358, -0.365889225], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.5439897153, 6.0205689065, -0.1453872972], "properties": {}}]}, "property": {"tag": "gdb", "index": 52186.0, "A": 3.87043, "B": 0.87628, "C": 0.75344, "mu": 5.1474, "alpha": 63.23, "homo": -7.785181540000001, "lumo": -0.22041233999999998, "gap": 7.564769200000001, "r2": 1416.5132, "zpve": 3.0265607536, "U0": -66.64017437200016, "U": -66.99000413040169, "H": -67.34979326119974, "G": -62.23334256480029, "Cv": 29.019, "omega1": 3149.6042}, "smiles": "O=COCC1CC(=O)O1\tO=COC[C@H]1CC(=O)O1\t\n"}, "71582": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0098128944, 1.4620708331, 0.0054904905], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0692606849, -0.0360761796, -0.0308290339], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.6903173075, -0.9645149321, -1.1020535062], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0020763491, -1.8679546911, -0.0594252929], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.6325732147, -1.0047539174, 1.0765120859], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0959019256, -0.9952796235, 2.3839657675], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.4255387733, -0.9470347829, 2.3585881276], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.0966060786, -0.9046482359, 1.0113991622], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.1855451839, -0.9166329589, -0.1432277836], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9922858173, 1.9016049371, -0.0327273548], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.5843203026, 1.8360540761, -0.8481065059], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.493857305, 1.804201967, 0.9264626285], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.2146506794, -0.9326453655, -2.0829027905], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.7806318353, -1.0028049735, -1.1478496813], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.1359450208, -2.950746533, -0.074190188], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.7212687952, -1.0466322923, 1.1736247963], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.4688441445, -1.0247512229, 3.3104703798], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.035795833, -0.9369534631, 3.2573136499], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.7850723264, -1.7538766905, 0.896644519], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.7255991644, -0.0071182708, 0.9241820799], "properties": {}}]}, "property": {"tag": "gdb", "index": 71582.0, "A": 2.67949, "B": 1.75414, "C": 1.65261, "mu": 1.052, "alpha": 83.95, "homo": -5.730720840000001, "lumo": 0.41361328, "gap": 6.14433412, "r2": 960.7968, "zpve": 4.6963883146, "U0": -84.3241829470004, "U": -84.89472437079998, "H": -85.38308736659978, "G": -78.40894160359916, "Cv": 30.614, "omega1": 3183.4055}, "smiles": "CC12CC3C1C=CCN23\tC[C@@]12C[C@H]3[C@@H]1C=CCN23\t\n"}, "113708": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0737452554, 1.2718609374, -0.7080294078], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.0823992884, 0.2394947211, 0.257310421], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.3008121836, -0.4367503339, 0.3146950939], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.5859657271, -1.5559144513, -0.6611011037], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.3207920904, -1.8545485013, 0.8044111371], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.1088348241, -2.632625357, 1.3387030015], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.0918281336, -2.6474596959, 0.3752713017], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.3177846994, -1.9953379165, 2.677154271], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.5571955275, -4.08752476, 1.5843436011], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9089944087, 1.7472054473, -0.6650326802], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.2437874638, 0.8811613373, -1.721417691], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.844903682, 2.0278229333, -0.4950803318], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.1347929378, 0.2063722569, 0.6035276465], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.588468681, -1.678416832, -1.0572392692], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7920304198, -1.7845777157, -1.363202719], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.216834581, -2.0793915777, 1.3804081094], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.4188019445, -1.6363247528, 0.1286178302], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.930141883, -3.1780208023, 0.8398870406], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8515246044, -3.1719537897, -0.5555484057], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.5196253298, -1.9643325425, 3.3835818641], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.1251615701, -2.5708539299, 3.1437849773], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.6673099564, -0.9710088205, 2.5223937112], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9075040504, -4.5540343381, 0.6572997531], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.2723081899, -4.6891236865, 1.9718175989], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.3731244477, -4.13566059, 2.3142239798], "properties": {}}]}, "property": {"tag": "gdb", "index": 113708.0, "A": 2.72171, "B": 1.05816, "C": 0.96945, "mu": 1.1523, "alpha": 89.78, "homo": -6.63686046, "lumo": 2.20140226, "gap": 8.83554158, "r2": 1421.1239, "zpve": 6.154864931800001, "U0": -98.77191250859977, "U": -99.43861901999941, "H": -100.05555588080095, "G": -91.52295881700155, "Cv": 41.291, "omega1": 3221.1676}, "smiles": "COC1CC1C(C)(C)C\tCO[C@H]1C[C@H]1C(C)(C)C\t\n"}, "77390": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0148389406, 1.4524663599, -0.0252322839], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0405734772, -0.0441876554, -0.0761929821], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.5671750051, -0.9718000514, -1.1873873921], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.9516975544, -0.8375201355, -1.4136140543], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.1159256741, -1.9660666848, -0.1157835662], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.2059611812, -3.3301521501, -0.2182064761], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.5490618699, -1.0059441877, 1.0521439432], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.7417999197, -1.0711017608, 1.7329873999], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.0886963093, -1.0537217144, 0.3146055172], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9857163751, 1.8810787604, -0.1392747934], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6460062001, 1.8544333123, -0.8249654634], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4257768514, 1.7810507034, 0.9346220477], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.006162894, -0.9781679553, -2.125492462], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.2520524578, -1.6134449441, -1.8979975647], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.101585292, -3.7144826426, 0.6123368501], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.4587506464, -0.9656428944, 1.6477810679], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.1396728741, -1.0711110496, 0.0281464523], "properties": {}}]}, "property": {"tag": "gdb", "index": 77390.0, "A": 2.24156, "B": 1.99588, "C": 1.26169, "mu": 1.1152, "alpha": 67.76, "homo": -6.340256200000001, "lumo": 1.8340483600000002, "gap": 8.171583420000001, "r2": 1001.3015, "zpve": 3.6350620804000005, "U0": -70.49423379960045, "U": -70.92292219519932, "H": -71.33414087200053, "G": -65.45813836739921, "Cv": 32.26, "omega1": 3816.9336}, "smiles": "CC12C(O)C3(O)C1OC23\tC[C@@]12[C@@H](O)[C@@]3(O)[C@@H]1O[C@@H]23\t\n"}, "102301": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0907966986, 1.5988750066, -0.0839986863], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0700135101, 0.0784461741, -0.0338503907], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.7346915774, -0.4408648019, 1.2628875954], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.7699398865, -1.9862962604, 1.3115955192], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.3873312822, -2.6094097513, 2.5763025233], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.6051411833, -2.2529101852, 3.8485851526], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.487912344, -4.1321529334, 2.4114294941], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.0858918914, 0.114503856, 1.4059601629], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [3.153956075, 0.546709802, 1.5049097719], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8786764157, 2.10290692, -0.0271572637], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.5753638764, 1.9057092034, -1.0153449028], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7062367253, 1.9605422384, 0.7470938187], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9107543425, -0.4048669191, -0.1106092707], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.657563934, -0.2664222455, -0.8925439447], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.1494054138, -0.0704257602, 2.1141627425], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.2640892218, -2.3385067381, 1.20102703], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.3171366148, -2.343082862, 0.4306717225], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.4062345171, -2.2137639445, 2.6808216195], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4353932071, -2.5934954548, 3.7786901895], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.0518320927, -2.7341885919, 4.7242626858], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5947424601, -1.1760448327, 4.0428640877], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.4941064391, -4.5830303467, 2.3014613312], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.0760709218, -4.4011798749, 1.5279152546], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.9642202527, -4.590551718, 3.2837989573], "properties": {}}]}, "property": {"tag": "gdb", "index": 102301.0, "A": 2.48472, "B": 0.85679, "C": 0.76312, "mu": 3.7524, "alpha": 89.92, "homo": -8.402880320000001, "lumo": 0.97416812, "gap": 9.377048440000001, "r2": 1682.6859, "zpve": 5.8626144958, "U0": -97.6452789143997, "U": -98.2617803928008, "H": -98.85300248059922, "G": -90.73135197960018, "Cv": 40.62, "omega1": 3116.6945}, "smiles": "CCC(CC(C)C)C#N\tCC[C@@H](CC(C)C)C#N\t\n"}, "100796": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.1347614271, 1.1929174736, -0.7923891574], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0261208011, 0.0237488997, 0.0192678556], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.4131542516, -0.612972359, 0.0171152338], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.8409767559, -0.8355072378, -1.3134922634], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.4325644958, -1.9598673261, 0.7515081303], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.9061766234, -1.8188088557, 2.071607435], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.8116450814, -2.5756580262, 0.7617106928], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-3.1886695798, -3.6006874058, -0.2375263582], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-2.981020551, -3.9789864471, 1.1696543824], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7490302306, 1.5167545028, -0.9855164739], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.6981354993, -0.6859272481, -0.4081451836], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.2820910425, 0.2641202148, 1.0432257032], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.1034553147, 0.0796603741, 0.5339998991], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.5711299247, -0.0472863563, -1.8026414642], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7411481754, -2.6394317019, 0.236197551], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.6014110723, -1.4534007595, 2.6299407817], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.5920431014, -1.9150599759, 1.1427521398], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-4.215573384, -3.6650542903, -0.5843185916], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.4430863819, -3.8776920374, -0.9773323856], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.065724121, -4.4080810079, 1.2891930833], "properties": {}}]}, "property": {"tag": "gdb", "index": 100796.0, "A": 3.24766, "B": 0.93314, "C": 0.76428, "mu": 2.6461, "alpha": 71.65, "homo": -6.6286970400000005, "lumo": 1.5102327, "gap": 8.13892974, "r2": 1475.1932, "zpve": 4.6056110841999995, "U0": -77.82120257500122, "U": -78.31119825479999, "H": -78.79956125059825, "G": -72.00038478959979, "Cv": 37.138, "omega1": 3844.1517}, "smiles": "OCC(O)C(O)C1CN1\tOC[C@@H](O)[C@@H](O)[C@H]1CN1\t\n"}, "48256": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0427269945, 0.0148802982, -0.4115310029], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0968328344, 1.222745101, -0.3311357941], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.2000939134, 1.9435325595, 0.0369306211], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.1200734784, 3.3940992681, 0.1253829253], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.9399015276, 3.9120719496, 1.4845521695], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.7823627716, 4.3427483128, 2.5948471422], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.4065333728, 1.2304439213, 0.3812033278], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [3.7337779848, 1.5439809752, -0.2621381139], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [3.5042698574, 1.8405683728, 1.2048962255], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7653077619, 1.8809102879, -0.5558234689], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.0159897451, 3.8389917433, -0.3242514362], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.2798475303, 3.7186470936, -0.498579882], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.6412384604, 4.718023176, 3.5785335341], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.1722619844, 0.1864105337, 0.5418126044], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [4.3680236884, 0.7108893228, -0.5434051892], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.79144384, 2.3908841183, -0.9379213306], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.4198838133, 2.879192265, 1.5011457222], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.977598005, 1.2104143509, 1.9497555256], "properties": {}}]}, "property": {"tag": "gdb", "index": 48256.0, "A": 1.92022, "B": 1.42841, "C": 0.94943, "mu": 3.4794, "alpha": 79.52, "homo": -6.43005382, "lumo": 0.48436292000000003, "gap": 6.91441674, "r2": 1266.8754, "zpve": 3.9719936351999996, "U0": -77.06064394500034, "U": -77.50130535659991, "H": -77.93823880639962, "G": -71.81714322199994, "Cv": 33.796, "omega1": 3502.4766}, "smiles": "O=CN(CC#C)C1CC1\tO=CN(CC#C)C1CC1\t\n"}, "110481": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.1205454048, 1.4360921566, 0.1889194587], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0236720368, 0.0544423946, -0.1300372428], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.4100023291, -0.5491605456, -0.0058707787], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.4247822522, -2.0999028338, 0.0738958963], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.8822659523, -2.468172762, 0.4144643394], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.6250505083, -2.6575089749, 1.8608208327], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.224715335, -2.0326691104, 1.6457875198], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.9196068377, -0.6490248882, 1.445160142], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-3.2545379058, -1.3849787793, 1.3931866566], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7501119175, 1.8314570633, 0.0866773956], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.3492271261, -0.0930383224, -1.1562838771], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.6773126852, -0.4614359166, 0.5469229], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.0921458165, -0.0811423375, -0.7228858401], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.851271847, -2.7456522208, -0.5896486792], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.6641406986, -2.8571631696, -0.2253991604], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.0684784282, -3.3026710799, 2.6094507506], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.2927292924, -2.2367597459, 2.1648233467], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.910807804, 0.1880231725, 2.1396467298], "properties": {}}]}, "property": {"tag": "gdb", "index": 110481.0, "A": 4.63339, "B": 1.24728, "C": 1.19659, "mu": 3.1093, "alpha": 73.79, "homo": -6.12528614, "lumo": 1.9156825600000003, "gap": 8.0409687, "r2": 1064.2329, "zpve": 4.0577095452, "U0": -75.29922281160049, "U": -75.80135477580109, "H": -76.23828822559925, "G": -69.9619788156001, "Cv": 28.199, "omega1": 3828.209}, "smiles": "OCC1C2C3C4C2C1N34\tOC[C@H]1[C@@H]2[C@H]3[C@H]4[C@@H]2[C@@H]1N34\t\n"}, "104813": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.1942861626, 1.4763691583, 0.0100778022], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0440700939, -0.0495276156, -0.0268915354], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.6222944293, -0.5812731651, -1.3053368123], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.0347431558, -0.044793463, -1.5756352393], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [3.0519441485, -0.3195704472, -0.4624859827], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.4656137066, -2.1295730335, -1.5079179766], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.3807349744, -1.8292398067, -2.6640703244], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.3015733771, -0.4650242119, -2.5544268685], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.7780996397, 0.4386474246, -3.1923772803], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7767293581, 1.978407639, 0.0649237066], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7084492187, 1.8358872524, -0.8853116372], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7717819164, 1.7833151896, 0.8873244532], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5231212272, -0.3943062096, 0.846630603], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.036760152, -0.5098075202, 0.056663419], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.3961507043, -0.4863227939, -2.5130452011], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.969553201, 1.0327289107, -1.7617121353], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.7857404754, 0.1897691308, 0.4686081881], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.1322064898, -1.3904071892, -0.244006356], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [4.0457788811, 0.0318128526, -0.7561502398], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.3894175976, -2.6625468242, -1.7567807854], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0526863095, -2.6527364549, -0.6974097757], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.8787427902, -2.4218477629, -3.3117182821], "properties": {}}]}, "property": {"tag": "gdb", "index": 104813.0, "A": 1.94607, "B": 1.44785, "C": 1.13214, "mu": 3.3845, "alpha": 82.28, "homo": -6.5171303, "lumo": 1.1020617000000001, "gap": 7.619192000000001, "r2": 1240.3452, "zpve": 5.2646167694, "U0": -89.90358119159883, "U": -90.4753743397999, "H": -91.01516688159977, "G": -83.50022175499872, "Cv": 37.22, "omega1": 3606.8344}, "smiles": "CCC1(CC)CNC1=O\tCCC1(CC)CNC1=O\t\n"}, "86051": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0162672746, 1.487669905, 0.1204388601], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0909411285, 0.0533542291, 0.0116251226], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.1169622267, -0.517290463, -0.877713374], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.3889239098, -1.6233912951, 0.168892356], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.7044408143, -2.7999460017, -0.194594493], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.8489067771, -1.9252929009, 0.5055499989], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [3.0196128177, -2.9036074892, 1.6427870358], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [2.1184484653, -3.5295969235, 2.1515516777], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.6032341766, -0.7107440049, 1.1619280827], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9362166408, 1.9793317738, 0.4043567308], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.3413051686, 1.9109722552, -0.8361048572], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.767506529, 1.7488786537, 0.8734323334], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7498353805, -0.8667299898, -1.8479918459], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.988952202, 0.1413505218, -1.0302848455], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7271824322, -3.371755802, 0.5852244158], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.3545260299, -2.363053857, -0.3690895695], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.4137661816, -1.0163900164, 0.7509018092], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [4.0639214971, -3.0343118711, 2.0022216474], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.2694077217, -0.1257986865, 1.8194307521], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.1625490598, -1.2011234976, 1.7715445325], "properties": {}}]}, "property": {"tag": "gdb", "index": 86051.0, "A": 3.55592, "B": 0.97487, "C": 0.94729, "mu": 3.2438, "alpha": 76.5, "homo": -5.717115140000001, "lumo": -1.03131206, "gap": 4.688524220000001, "r2": 1341.0383, "zpve": 4.5782908386, "U0": -80.81260619980164, "U": -81.3250512845994, "H": -81.81338706899926, "G": -74.96520287659926, "Cv": 35.015, "omega1": 3748.0199}, "smiles": "CN1CC(O)(CC=O)C1\tCN1CC(O)(CC=O)C1\t\n"}, "52942": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0329243094, 1.4611899164, -0.0318204451], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0160450066, 0.0068012767, -0.0087870748], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0093676253, -1.1971443949, 0.0027747864], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0308780091, -2.6342597747, 0.049819221], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.2081741709, -3.4757350421, 1.3406572501], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.3965850404, -4.590486986, 0.4341391227], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.3249552805, -3.4815207076, -0.1476713083], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.6700551555, -4.6481473265, -0.664384676], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.8880415732, -3.2386266621, -0.8944115196], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.749359575, 1.8330386911, -0.7724907369], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9514839132, 1.8676013717, -0.2890475746], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.3192797024, 1.8723537982, 0.9425203544], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.2439501344, -3.5734313416, 1.6735632223], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4476923351, -3.1870806983, 2.1626306842], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.775816516, -5.5317524299, 0.8284452014], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.1282423857, -3.1934223628, 0.5311892312], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.6880343391, -3.5844962859, -1.1727432326], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.6034298785, -5.1249278522, -0.3421073778], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.322107378, -5.1297625394, -1.5859864878], "properties": {}}]}, "property": {"tag": "gdb", "index": 52942.0, "A": 4.51761, "B": 0.92035, "C": 0.87516, "mu": 1.5231, "alpha": 86.11, "homo": -6.23685288, "lumo": 1.1619267800000002, "gap": 7.39877966, "r2": 1413.837, "zpve": 4.337769274, "U0": -81.76007993640083, "U": -82.26155882699999, "H": -82.72420704979974, "G": -76.23624737060132, "Cv": 31.801, "omega1": 3146.7479}, "smiles": "CC#CC12CC(C1)CO2\tCC#C[C@@]12C[C@@H](C1)CO2\t\n"}, "33289": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0546108812, -3.683042869, -0.0178616657], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.037353669, -2.5208926259, -0.0119187345], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0178821564, -1.1575437245, -0.0044099157], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0006049708, 0.0526454717, 0.0023348369], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0202079074, 1.4819936176, 0.010443318], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.6436285466, 2.419908532, 1.1006392791], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0474927379, 3.3686288309, 0.0214447418], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.2101040127, 2.4531360262, 0.0013790221], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.6687688065, 2.4320999359, -1.0544163119], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.7318822005, 2.3901467362, 1.1902222348], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.1544078104, 2.4077369722, 2.0772149573], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0632399824, 4.4568435279, 0.027855983], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.832707259, 2.4433809296, 0.8988138616], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.8110944914, 2.4536274756, -0.9108074731], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.2023994006, 2.4312286078, -2.0422529387], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.7588174882, 2.4032681058, -1.1189508348], "properties": {}}]}, "property": {"tag": "gdb", "index": 33289.0, "A": 6.19885, "B": 0.70886, "C": 0.70886, "mu": 5.5378, "alpha": 92.04, "homo": -7.597422880000001, "lumo": -1.13743652, "gap": 6.457265220000001, "r2": 1577.1485, "zpve": 3.4254798776, "U0": -73.3286820691996, "U": -73.7392748837993, "H": -74.12477878759893, "G": -68.61444307619936, "Cv": 28.721, "omega1": 3136.0072}, "smiles": "N#CC#CC12CC(C1)C2\tN#CC#C[C@@]12C[C@@H](C1)C2\t\n"}, "75885": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.2634350158, 1.4631563214, 0.0362478079], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0394187899, -0.040855537, 0.0114591236], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.5436757036, -0.2863916989, -0.03887916], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.6151372182, -0.6670874909, -1.1739750533], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.0183304786, -0.9399527705, -0.8279031972], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.0826478325, -0.8857961374, 0.6964368974], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [3.0516698224, -0.8390715404, 1.4129212244], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.6505670249, -0.760048351, 1.201504765], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.583002496, -0.1410419947, 2.45262845], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.3402959665, 1.6612955287, 0.0165896911], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.1818475988, 1.9469883574, -0.8367655356], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.1360790514, 1.9148733782, 0.9469504329], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.9745139624, 0.1514744507, -0.9446407931], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.7688621018, -1.3595078865, -0.0343878439], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.0338139365, 0.1616065437, 0.8297652161], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.1420027705, -1.5395149124, -1.3832579618], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.3600924448, -1.9081811804, -1.2069996792], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.6986708198, -0.1821581044, -1.2369773466], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.2351842711, -1.7862026936, 1.2448302651], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.4853981535, -0.1623761021, 2.8078825871], "properties": {}}]}, "property": {"tag": "gdb", "index": 75885.0, "A": 2.33282, "B": 1.57567, "C": 1.20812, "mu": 2.1038, "alpha": 74.51, "homo": -6.2858334000000005, "lumo": -0.8381111200000001, "gap": 5.44772228, "r2": 1106.7689, "zpve": 4.6180739054, "U0": -81.95012435400206, "U": -82.46833825560073, "H": -82.95670125140053, "G": -76.0721626285995, "Cv": 35.72, "omega1": 3697.6348}, "smiles": "CC1(C)NCC(=O)C1O\tCC1(C)NCC(=O)[C@H]1O\t\n"}, "44882": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0425197224, 0.0683398098, 0.0602845537], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0195817136, 1.2644018871, 0.0479295342], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.1857759598, 2.2378414961, 0.0849054734], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.3602298317, 3.5355045339, 0.0262270755], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.6316048264, 3.2112259845, -1.0078355747], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.1844090381, 2.2736265199, -0.0238426714], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.7560439278, 3.2901779774, 1.0475023094], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.5145819206, 4.1708349145, 1.9175442004], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.6540310802, 3.1232832637, 2.4321797153], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.8341449663, 2.1163577483, -0.7857734977], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.7722781176, 2.1074964463, 0.9985186356], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.8607606192, 4.4918021795, -0.114938532], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.1962778585, 1.9239736643, -0.2113853191], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.5796442462, 4.0052354801, 2.0652586052], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.1646924706, 5.1848542047, 2.1011215521], "properties": {}}]}, "property": {"tag": "gdb", "index": 44882.0, "A": 3.0247, "B": 1.56354, "C": 1.38375, "mu": 3.1609, "alpha": 65.07, "homo": -6.5144091600000005, "lumo": -0.73742894, "gap": 5.77425908, "r2": 951.4838, "zpve": 3.0582620346000002, "U0": -66.48417141579961, "U": -66.87487269700003, "H": -67.23463461639969, "G": -62.00327017779958, "Cv": 26.933, "omega1": 3187.1275}, "smiles": "O=C1CC2OC1C21CO1\tO=C1C[C@@H]2O[C@H]1[C@]12CO1\t\n"}, "105660": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0614518652, 1.2545037529, -0.4564461198], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0944606662, -0.1269712368, -0.2068382358], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.5650204321, -0.5166414374, 0.0410545163], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.425096753, -0.430235626, -1.2648298855], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.2050724237, -1.9487143492, -1.4958975518], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.7935321175, -2.0807965492, -0.0093013402], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.7664913859, -2.9538708521, 0.3723662573], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.0609915121, 0.1890156543, 1.2081324296], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.4502938413, 0.7954631685, 2.1730809724], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.3178481178, 1.7204443392, 0.2988462664], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.2801403689, -0.633333587, -1.1037670846], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.51119969, -0.4604484746, 0.6479834193], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.4664778393, -0.1876344766, -1.0473249393], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.0474876679, 0.2617519862, -2.0188739208], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.0536963117, -2.5463367516, -1.8333743229], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.3600374711, -2.1446696472, -2.1647051644], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.6515165687, -2.3359064363, 0.6174967071], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0539185769, -2.8926428757, -0.2719481633], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.8119126889, 1.3105021785, 3.0286750799], "properties": {}}]}, "property": {"tag": "gdb", "index": 105660.0, "A": 2.01954, "B": 1.34934, "C": 1.19716, "mu": 0.7365, "alpha": 77.56, "homo": -6.78380202, "lumo": 1.07212916, "gap": 7.855931180000001, "r2": 1175.6456, "zpve": 4.2812784076, "U0": -79.27246817120148, "U": -79.74401452180042, "H": -80.20663553319869, "G": -73.71614519380047, "Cv": 36.22, "omega1": 3817.8258}, "smiles": "OCC1(CCC1O)C#C\tOC[C@]1(CC[C@H]1O)C#C\t\n"}, "38292": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0498964959, 1.5924760252, 0.0170728461], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.4755935677, 1.343621323, 0.0139656993], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.238501982, 0.1360196103, 0.7956774821], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.00722037, 0.0476332032, 0.0433816149], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.3612763068, -0.470506276, -1.3714611983], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.7606168273, 0.6098532613, -2.4179307962], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.6821740408, -0.4578032464, -3.002597388], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.8986992762, -0.6714966391, -1.5019131113], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.9079020378, 0.8812641782, -1.4021419326], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.3868619656, 1.9996634636, 0.9708131115], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.5197881864, 2.1110968699, -0.8204535045], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.1692692909, 2.0347932081, 0.495293725], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7738794663, -0.5375329892, 0.5536720356], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.2169365088, -1.3321947779, -1.7148706388], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.1206569627, 1.3301865557, -2.9414412826], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.2252486399, -1.318920022, -3.4990936317], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.5852376577, -0.1302694626, -3.5260572482], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.8311698431, 1.3318899946, -1.7753435023], "properties": {}}]}, "property": {"tag": "gdb", "index": 38292.0, "A": 3.85482, "B": 1.73557, "C": 1.72784, "mu": 3.0525, "alpha": 73.86, "homo": -6.09807474, "lumo": 1.36601228, "gap": 7.46408702, "r2": 862.6993, "zpve": 4.124513532200001, "U0": -74.98735295619902, "U": -75.52706386380065, "H": -75.96399731359881, "G": -69.59818960899979, "Cv": 25.19, "omega1": 3144.3654}, "smiles": "C1C2OC1C1C3CN1C23\tC1[C@H]2O[C@@H]1[C@H]1[C@@H]3CN1[C@H]23\t\n"}, "34271": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0193716178, -1.147367827, 0.2338013177], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0073301036, 0.0445858997, 0.0758268292], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0287208989, 1.4722485647, -0.0516547639], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.2828152391, 2.2354069478, 0.4348642201], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.9539209425, 3.6154232354, 0.0166401263], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0201903971, 3.4729181276, -0.836339442], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.4158422302, 3.7466866929, -0.4417539036], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.3394272772, 2.1810702621, -0.3171004342], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.2797567545, 2.0936191496, -1.3566648558], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.0304269776, -2.2020994901, 0.3588085244], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.1781730214, 1.7983085531, -0.0280421136], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.4231020159, 2.2364988474, 1.5193406478], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.1286385346, 3.9801353894, -1.237091593], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.5472582173, 4.3807984045, 0.4330268646], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.223429942, 1.5509392129, -0.3983750239], "properties": {}}]}, "property": {"tag": "gdb", "index": 34271.0, "A": 3.94132, "B": 1.54484, "C": 1.24101, "mu": 2.0752, "alpha": 77.92, "homo": -6.655908440000001, "lumo": -1.41227166, "gap": 5.24363678, "r2": 971.1437, "zpve": 3.055568106, "U0": -66.20234294599808, "U": -66.59143875460101, "H": -66.95122788539905, "G": -61.718883836399876, "Cv": 27.909, "omega1": 3501.1157}, "smiles": "C#CC12CN=C3CC1N23\tC#C[C@@]12C[N][C]3C[C@@H]1N23\t\n"}, "86040": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.3874831698, 1.3064562105, 0.1744912991], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0713606615, -0.1460786966, 0.0371151547], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.8054819691, -0.9771166042, -0.9509215657], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.5595840737, -1.5871741251, 0.2509151551], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [2.7996595647, -0.92322535, 0.4190541797], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.4264643178, -1.0700203686, 1.1873574047], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.513341316, -0.232039861, -0.1836615933], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.1186183197, 0.1436394333, -1.338615434], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.5417686343, 0.5286927848, -2.3356294476], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.4660709735, 1.342772898, 0.346186796], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.1543428549, 1.8560504024, -0.7408298677], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.1183221481, 1.7921642639, 1.0166436077], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.2175727751, -1.7174754287, -1.4947848374], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.4189682779, -0.412097393, -1.6530061755], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.6991612911, -2.6754254652, 0.2353920326], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.1740393875, -1.1990284106, 1.2622797008], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7435427361, -0.5777999109, 2.1111849418], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.2950898774, -1.8582417059, 1.4242238142], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.1004651154, -0.4633010782, 0.6028327759], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.2221133887, 0.0426458651, -1.279746231], "properties": {}}]}, "property": {"tag": "gdb", "index": 86040.0, "A": 3.34933, "B": 1.02182, "C": 1.00514, "mu": 4.7618, "alpha": 75.95, "homo": -6.5878799400000005, "lumo": 0.8598802400000001, "gap": 7.44503904, "r2": 1275.589, "zpve": 4.611924129, "U0": -81.71401103619958, "U": -82.22406151780031, "H": -82.7124245136001, "G": -75.86282532839903, "Cv": 35.837, "omega1": 3809.4086}, "smiles": "CC1(CC(O)C1)NC=O\tC[C@]1(C[C@@H](O)C1)NC=O\t\n"}, "985": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0668226242, 1.3831498918, 0.2549093567], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0626195854, 0.0433494298, 0.0333072141], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.1175308087, -0.747764422, -1.0816619582], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.1992826329, -0.3059839112, -2.3673895245], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.08016887, -2.0686669472, -0.7407292454], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0028364157, -2.0950787468, 0.5736781051], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.0110095484, -0.8316962575, 1.0936323971], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.1290938633, 1.8170597174, -0.6028464293], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.2183705746, -1.0927776081, -2.9239308651], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0454207596, -2.9771264557, 1.1914716191], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0631113067, -0.5639943505, 2.0619938304], "properties": {}}]}, "property": {"tag": "gdb", "index": 985.0, "A": 3.74627, "B": 3.5992, "C": 1.83563, "mu": 1.6377, "alpha": 48.07, "homo": -4.90893656, "lumo": 1.0748503, "gap": 5.98106572, "r2": 620.4427, "zpve": 2.15786402, "U0": -47.92983342320184, "U": -48.177239471999016, "H": -48.43422393359984, "G": -44.7692565246001, "Cv": 23.364, "omega1": 3831.3603}, "smiles": "OC1=C(O)N=CN1\tOc1c(O)nc[nH]1\t\n"}, "51163": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.6329129359, 0.5591631821, 0.5078126613], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.2661133553, 0.8497244424, -0.2382322204], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.2199556509, 2.0092606706, -0.0365401853], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.1846072661, 2.9662205932, -1.2136531879], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.9557221701, 2.7123724126, -2.47020252], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [2.399829821, 3.7550350341, -1.5390213833], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.9426881856, 5.1209281693, -1.883969066], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.4332694565, 5.0891894919, -1.784001638], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0179801539, 3.8870976958, -1.3883736432], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.4525203672, 0.2620679641, -1.1670767277], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9691659031, 2.5158038099, 0.8998667695], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.2368943162, 1.6051236782, 0.0450054352], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.6317434326, 1.8631449375, -2.541496489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.489580321, 3.0089827577, -3.4073597159], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.3844074917, 5.8376452796, -1.1790358744], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.3003675191, 5.3991953963, -2.883493573], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.1969915731, 5.9380232312, -2.0216715537], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.0056244816, 3.5824639233, -1.2075846479], "properties": {}}]}, "property": {"tag": "gdb", "index": 51163.0, "A": 3.92015, "B": 1.06637, "C": 0.94243, "mu": 2.5768, "alpha": 77.71, "homo": -6.25317972, "lumo": -0.7183809600000001, "gap": 5.53479876, "r2": 1253.4137, "zpve": 4.0055725028, "U0": -77.73311927319934, "U": -78.20545475440092, "H": -78.64238820419908, "G": -72.45440699859967, "Cv": 30.473, "omega1": 3221.69}, "smiles": "O=CCC12CN1CC=C2\tO=CC[C@]12CN1CC=C2\t\n"}, "124191": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.3345633365, 1.2962792666, -0.8346787704], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.1193942334, -0.0222694274, -0.255214774], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0484495968, -1.113397638, 0.2240680952], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.2553305193, -2.4340356985, 0.8113731123], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.5167512422, -3.1085403799, 0.3405710655], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.7353087003, -4.4076633134, 0.561107869], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-2.9335594789, -4.6081217294, 0.027353004], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-3.5214950569, -3.5597871931, -0.5285053207], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.6307175454, -2.5848864286, -0.3387657322], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.3964271381, 1.5655608993, -0.8215505862], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0025078665, 1.3330710333, -1.8763936067], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.2098896948, 2.0698495072, -0.2820607577], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.59756295, -3.0863591602, 0.5871801173], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.2796186301, -2.348857523, 1.9065563822], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.3683248197, -5.5165509898, 0.0345902799], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.810998147, -1.5817347552, -0.6873089177], "properties": {}}]}, "property": {"tag": "gdb", "index": 124191.0, "A": 5.01948, "B": 0.78599, "C": 0.68844, "mu": 0.6694, "alpha": 77.68, "homo": -6.7538694800000005, "lumo": -0.10612446, "gap": 6.64774502, "r2": 1584.5432, "zpve": 3.4064863204, "U0": -70.18084010579973, "U": -70.55450705059985, "H": -70.94001095439948, "G": -65.57019491259936, "Cv": 30.233, "omega1": 3668.8367}, "smiles": "CC#CCC1=NNN=C1\tCC#CCc1n[nH]nc1\t\n"}, "113585": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.1113632165, 1.2739484189, -0.3837094997], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.2764348111, 0.2284456791, 0.5540857861], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.3957958322, -0.5593720012, 0.308957957], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.3314151824, -1.6502030226, -0.7527091984], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.3221291461, -2.0068563314, 0.7031411802], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.1171875069, -2.5646044802, 1.4640234661], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.7768395623, -3.3828650003, 2.6017251579], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.2283160632, -2.8809961866, 2.5816638925], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-2.4936397679, -2.6000516283, 1.2113630389], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8004260132, 1.8108841305, -0.1112945178], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0114097889, 0.8873304422, -1.4078828135], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.958801718, 1.9753026983, -0.3599763784], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.3560184348, -0.0585675476, 0.4413617469], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.2323035173, -1.8610835884, -1.3186625523], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.3990949896, -1.7665201552, -1.2961649304], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.512544519, -3.1917308841, 0.8279225206], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5017258075, -1.7481404007, 1.8420151786], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7511436987, -4.4513787461, 2.3702541109], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.2939025295, -3.2359361841, 3.5706886505], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.9624523052, -3.6156870325, 2.920933828], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.3361752692, -1.9689095596, 3.1900872659], "properties": {}}]}, "property": {"tag": "gdb", "index": 113585.0, "A": 3.55337, "B": 1.03814, "C": 0.96191, "mu": 0.7411, "alpha": 79.88, "homo": -6.22052604, "lumo": 2.3918820600000004, "gap": 8.6124081, "r2": 1337.8928, "zpve": 4.9597946666, "U0": -85.57043785560008, "U": -86.13322403039913, "H": -86.64730179919897, "G": -79.44387277980027, "Cv": 33.662, "omega1": 3222.526}, "smiles": "COC1CC11CCCO1\tCO[C@H]1C[C@]21CCCO2\t\n"}, "125258": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0863956018, 1.5202471871, 0.0607837197], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0144387413, 0.0324055625, -0.062643312], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0007925629, -0.7502131884, -1.1821161736], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0776476638, -2.0856049397, -0.6877194208], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.1149934036, -3.1813833913, -1.4590899061], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.1109631719, -2.1505385334, 0.6217553985], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.053963564, -0.8349201728, 1.0189368888], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0676651767, -0.4895149547, 2.3685165831], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.1274408601, -1.2675888882, 3.279555816], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7901192809, 1.9350519318, 0.5696756185], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.131596679, 1.9596210477, -0.9376483851], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.975656184, 1.8462624746, 0.6105445594], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0404959077, -0.4298098839, -2.2099679858], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.1669561138, -3.9455964318, -0.8689230006], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.0152790219, 0.6057364705, 2.4945561501], "properties": {}}]}, "property": {"tag": "gdb", "index": 125258.0, "A": 2.44189, "B": 1.48611, "C": 0.92921, "mu": 3.8566, "alpha": 72.71, "homo": -6.59604336, "lumo": -1.12110968, "gap": 5.47493368, "r2": 1183.0118, "zpve": 3.074752143, "U0": -66.92583964919818, "U": -67.28489407220117, "H": -67.6446832029992, "G": -62.463877545601385, "Cv": 29.689, "omega1": 3777.7233}, "smiles": "CC1=CC(O)=NN1C=O\tCc1cc(O)nn1C=O\t\n"}, "125736": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.016783785, 1.5141872667, 0.0386936753], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0045453623, 0.0105317005, 0.0328853265], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.0671199323, -0.5467545609, -1.1297339755], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.0532713878, -1.9149588233, -1.2135013724], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0239327823, -2.7671811884, -0.0936701559], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.024350864, -3.9493291523, -0.3141992092], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0868737451, -2.1088572966, 1.1812336298], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0790002711, -0.7516264537, 1.2735932221], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.194112996, -0.0662303309, 2.452920986], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8809955506, 1.9155412784, 0.5222100066], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0556019256, 1.8761973882, -0.9889962507], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.8908366838, 1.9067129913, 0.5737337124], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.1436172349, -2.7501426451, 2.052861068], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.0732098331, -0.5837285525, 3.3090178626], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.1136281404, 0.8907520085, 2.4886577246], "properties": {}}]}, "property": {"tag": "gdb", "index": 125736.0, "A": 3.10875, "B": 1.41382, "C": 0.97822, "mu": 7.5216, "alpha": 73.22, "homo": -6.498082320000001, "lumo": -1.63812628, "gap": 4.86267718, "r2": 1138.2668, "zpve": 3.0554864718, "U0": -66.21858815180192, "U": -66.57622758200075, "H": -66.93601671279879, "G": -61.749360604400266, "Cv": 30.889, "omega1": 3712.8297}, "smiles": "CC1=NOC(=O)C=C1N\tCc1noc(=O)cc1N\t\n"}, "112154": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0751381026, 1.495325282, 0.0736698856], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0208815409, 0.0081192012, 0.0267479657], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.0878563546, -0.7953453057, 0.0703428369], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.6574095554, -2.228125798, -0.0219194404], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.1554561851, -2.983870806, -1.2574683444], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.6289076677, -4.2910521619, -1.3101854065], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.7822267679, -2.1585469984, -0.0929711851], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.1810628208, -0.8433786684, -0.0785436087], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [2.3788036376, -0.438681302, -0.1412871904], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.6807432487, 1.8118165245, 0.9291947575], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5846618888, 1.873151628, -0.8186729386], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9108486975, 1.9601766297, 0.1444586361], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.1253233071, -0.4970601856, 0.1511830621], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9168605831, -2.8114331714, 0.8723112643], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.2456252818, -3.080009542, -1.2124530809], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9015814631, -2.3976628325, -2.1543713353], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.3307846244, -4.2019745455, -1.2829298971], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.0277747657, -1.2235976978, -0.2083035506], "properties": {}}]}, "property": {"tag": "gdb", "index": 112154.0, "A": 3.26409, "B": 1.12542, "C": 0.89143, "mu": 2.0365, "alpha": 77.5, "homo": -6.68856212, "lumo": -0.7891306000000001, "gap": 5.89943152, "r2": 1305.1378, "zpve": 4.0156679322, "U0": -76.72646074159952, "U": -77.17860536400104, "H": -77.61551160240083, "G": -71.43991158379954, "Cv": 32.723, "omega1": 3801.7076}, "smiles": "CC1=CC(CO)OC1=N\tCC1=C(O[C@@H]([CH]1)CO)[NH]\t\n"}, "128762": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.1003627078, 1.3660854576, 0.1004537765], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0079925627, -0.0394719308, 0.184103071], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.2817393248, -0.5266752343, -0.1218414126], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.2395351555, -2.0172876801, -0.0714953009], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.203405871, -3.0004350899, 0.0196203324], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-3.6890628352, -2.8848043167, 0.1230313401], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.5713177275, -4.2119971455, -0.0048226993], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.2840749178, -4.0350680197, -0.1018356838], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.079378989, -2.7087387204, -0.1528022809], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.1285216651, 1.6383465606, 0.3474956974], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.1337672978, 1.7283163925, -0.9122012456], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.58036386, 1.8584094476, 0.8110388416], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.0316146471, -0.144344257, 0.5908637709], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.5921304458, -0.1779758923, -1.1229518424], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-4.1517420024, -2.6390896326, -0.8401162538], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-4.1033084969, -3.8382626848, 0.4577366993], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.9870837679, -2.1090270654, 0.8367339921], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8525108931, -2.3262981887, -0.1844512519], "properties": {}}]}, "property": {"tag": "gdb", "index": 128762.0, "A": 3.3051, "B": 1.03554, "C": 0.80339, "mu": 5.4754, "alpha": 75.54, "homo": -6.465428640000001, "lumo": 0.23129690000000003, "gap": 6.696725540000001, "r2": 1416.9475, "zpve": 4.0106610346, "U0": -73.7107573366017, "U": -74.14856155119921, "H": -74.58546778960053, "G": -68.46480758759975, "Cv": 32.15, "omega1": 3660.4547}, "smiles": "COCC1=C(C)N=NN1\tCOCc1c(C)nn[nH]1\t\n"}, "71180": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0805871907, 1.5073407817, 0.0275809984], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0897472894, 0.0240304456, 0.0928175007], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.1572654802, -0.7225002911, 0.1881635107], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.407982751, -1.7492165755, 0.8302905161], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.9301365063, -1.8963398907, 0.0910602795], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.7384508836, -0.8830300322, 1.2145797467], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.9087039824, -0.7947326472, -0.9764347273], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.319715604, -1.0238351994, -2.2818362453], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.1565370576, -1.2018317924, -3.3715903514], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8925579484, 2.0059602266, -0.0085790916], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6410907216, 1.774185467, -0.8745157189], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6319545938, 1.8719406111, 0.8985965883], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.930028722, -2.5492897654, 1.3369616775], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.5153834107, -2.8063948514, 0.0954961748], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.2744837311, -0.6869067202, 2.1323018892], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.9086132352, -0.357831976, -1.0687048819], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.5894628643, -1.3649507506, -4.3272504754], "properties": {}}]}, "property": {"tag": "gdb", "index": 71180.0, "A": 2.69748, "B": 1.66133, "C": 1.35035, "mu": 1.8668, "alpha": 77.43, "homo": -6.329371640000001, "lumo": 1.08301372, "gap": 7.41238536, "r2": 1001.1319, "zpve": 3.6501916188000005, "U0": -74.87679303799973, "U": -75.31802588899941, "H": -75.72924456580063, "G": -69.85667069759994, "Cv": 31.107, "omega1": 3504.092}, "smiles": "CC12OC3C(C13)C2C#C\tC[C@]12O[C@H]3[C@H]([C@@H]13)[C@H]2C#C\t\n"}, "118242": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0805399133, 1.4957663183, -0.1489670207], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0675412411, -0.0265912926, -0.0954333757], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.6093712358, -0.5312620705, 1.2462211586], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.8259877462, -2.0492032458, 1.2855206416], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.7079481873, -2.4814359079, 0.2494508446], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.3053296832, -2.5236303384, 2.6617491709], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.2601609188, -3.9731423604, 2.7737887484], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.4427605504, -4.7073086435, 2.3467682068], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.111781519, -4.5795301412, 3.7922945067], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8830325922, 1.9946191369, 0.0060731384], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4713439931, 1.8237554316, -1.1172710778], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7657471012, 1.8581450198, 0.6258427061], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9050009368, -0.4985898961, -0.2870172372], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.731367657, -0.369844764, -0.8959725434], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.5642441193, -0.0296405339, 1.4710963679], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0773935728, -0.2474044987, 2.054607773], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.1196432465, -2.5595009428, 1.067310273], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.5391997127, -2.00569804, 0.3610668091], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.3208445877, -2.1173867061, 2.847794506], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.6485882424, -2.1065274868, 3.4350470003], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.2569388329, -5.6338382988, 1.8117318256], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.2918181294, -4.1364514389, 1.9769519554], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.7412835149, -3.9206903076, 4.389540724], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.6752199334, -5.4095232024, 4.3405926883], "properties": {}}]}, "property": {"tag": "gdb", "index": 118242.0, "A": 5.14759, "B": 0.62861, "C": 0.58729, "mu": 2.0372, "alpha": 87.35, "homo": -6.2341317400000005, "lumo": 1.85309634, "gap": 8.087228080000001, "r2": 1985.6715, "zpve": 5.8652540016, "U0": -93.57363713239965, "U": -94.20447901860166, "H": -94.79570110639852, "G": -86.63519272620015, "Cv": 39.208, "omega1": 3788.5665}, "smiles": "CCCC(O)CN1CC1\tCCC[C@@H](O)CN1CC1\t\n"}, "90982": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.1379982949, 1.5492163379, -0.0024661049], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0070473922, 0.0271100951, -0.0071920016], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.9249781651, -0.5416583732, -1.1323280073], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.9697933851, -1.2768100781, -0.2986342508], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.293436604, -1.9611741343, 0.919418711], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [2.4733890621, -1.7158422676, 1.7568046854], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.2835144303, -0.473445451, 0.9971966055], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.743753656, -0.517272192, 1.2229056549], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.2850313611, -0.1663568297, 2.4827734737], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8431593895, 2.0373195114, 0.0107508318], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6727584682, 1.8975203459, -0.8917256797], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6852987579, 1.8881290222, 0.8823317102], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9934103149, -0.4240601276, -0.0613856481], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.3937701062, -1.2124105676, -1.8144272324], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.3677104575, 0.2565210374, -1.7373392744], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.7964869559, -1.8000659304, -0.7750809415], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8024783831, -2.9329223281, 0.9933343798], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.9876027422, 0.3417357668, 1.1659452207], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6457709745, -0.4062187871, 2.5477717276], "properties": {}}]}, "property": {"tag": "gdb", "index": 90982.0, "A": 2.69542, "B": 1.83071, "C": 1.32983, "mu": 3.1436, "alpha": 73.88, "homo": -6.07630562, "lumo": 1.8340483600000002, "gap": 7.91307512, "r2": 995.9547, "zpve": 4.3306126758, "U0": -79.13823433500009, "U": -79.65802649780096, "H": -80.12064750919924, "G": -73.52191022060053, "Cv": 31.365, "omega1": 3803.4539}, "smiles": "CC1CC2C3OC2C13O\tC[C@H]1C[C@@H]2[C@H]3O[C@@H]2[C@@]13O\t\n"}, "83363": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.1505367164, 1.5403493246, -0.0247093693], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0517735757, 0.02807826, 0.0013563843], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.0740676265, -0.5709330067, -0.9813227452], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.4250185735, -0.0154321735, -0.4923478701], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.228170798, -0.0263971579, 1.0556681875], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.7874437418, -0.5842861863, 1.2307093288], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.1757410613, -0.3886558316, 2.6065695627], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.8348384731, -2.0507865281, 0.7564409943], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.0369757351, -1.9713349496, -0.6651779829], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7804022445, 2.0958556862, 0.1165353081], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.5801148753, 1.8552744691, -0.9817343711], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.844510256, 1.8546583937, 0.7619538964], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9171632994, -0.4646437387, -0.1424077353], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8740820389, -0.4598145719, -2.048507763], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.2392228259, -0.6624593575, -0.8255405524], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.6179764843, 0.9905603094, -0.8775483546], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.9612100581, -0.6548815125, 1.5703988451], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.312252103, 0.9772839847, 1.483048709], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.1343779673, 0.6719487724, 2.8762865306], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.8440849877, -0.78720086, 2.6509963956], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7644978215, -0.8982200866, 3.378028914], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.6540269086, -2.6168300348, 1.2194163838], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.1066246322, -2.5795972942, 0.9640026038], "properties": {}}]}, "property": {"tag": "gdb", "index": 83363.0, "A": 2.05407, "B": 1.87722, "C": 1.50636, "mu": 1.6655, "alpha": 83.61, "homo": -6.3484196200000005, "lumo": 1.96466308, "gap": 8.3130827, "r2": 1055.4044, "zpve": 5.6580119792, "U0": -94.48546393499913, "U": -95.14414308340046, "H": -95.70965039820038, "G": -87.72672361440068, "Cv": 34.192, "omega1": 3117.1685}, "smiles": "CC1C2CCC1(C)CO2\tC[C@H]1[C@H]2CC[C@]1(C)CO2\t\n"}, "15301": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.2878527569, 1.1712195555, -0.0377741383], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.4679790904, -0.0445563059, -0.3145166903], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.9714927353, -0.8758877931, 0.6325723796], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.996337757, -2.2342030122, 0.3090443669], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.1236013238, -3.0174477208, 0.8806061214], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.078679657, -2.772882851, -0.6266407094], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-3.0130017461, -1.8828237165, -1.2451869608], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-3.7850335602, -1.1340792288, -1.7836123203], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.0781057734, 1.6607207636, -0.8518185755], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.2655535058, -0.5454751196, -1.2687331162], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0138595666, -2.6959856763, 0.2420551052], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.9358131458, -4.0220742713, 1.2400883349], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.8616494487, -2.4503477774, 1.4345290397], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.7756867043, -3.6197410702, -1.2361547516], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-4.4732135655, -0.471740086, -2.2473924654], "properties": {}}]}, "property": {"tag": "gdb", "index": 15301.0, "A": 2.97428, "B": 1.68192, "C": 1.17607, "mu": 3.226, "alpha": 69.61, "homo": -6.72937922, "lumo": 0.47347836, "gap": 7.20285758, "r2": 1001.7394, "zpve": 3.183869857, "U0": -64.56824395320004, "U": -64.92563848080104, "H": -65.285454822999, "G": -60.244869509801376, "Cv": 29.256, "omega1": 3518.47}, "smiles": "N=COC1CC1C#C\t[NH][CH]O[C@H]1C[C@H]1C#C\t\n"}, "90742": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.2897837601, 1.5762186665, -0.0478151981], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.1254930463, 0.0687072968, 0.0130399709], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.0767024451, -0.7115756415, -0.8178594234], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.2868939051, -1.7048856361, 0.2708633855], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.6246152923, -0.727063275, 1.2679848036], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.7208249506, -0.1951315128, 2.0766111791], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [3.0240124611, -0.4836861247, 1.4776131021], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.7703843508, -1.7318875, 0.6280162451], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [3.5838426325, -2.5511115206, 0.2939847968], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.3171552675, 1.8716644169, 0.1850316676], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.0584123708, 1.9493841137, -1.0510463011], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.3886095437, 2.0716860412, 0.6563384844], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9241821061, -0.1974880155, -0.1842955206], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7208992829, -1.0887304353, -1.6880786619], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8477547549, -2.6956140401, 0.1321268199], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.1755948075, -1.1036499611, 1.9097560259], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.595683183, 0.7747586435, 2.3343295512], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.4143341541, 0.3016256758, 0.809681995], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.7860958202, -0.6889354915, 2.235987388], "properties": {}}]}, "property": {"tag": "gdb", "index": 90742.0, "A": 3.08705, "B": 1.39639, "C": 1.18228, "mu": 3.5121, "alpha": 74.97, "homo": -6.0409308, "lumo": -0.5034109, "gap": 5.5375198999999995, "r2": 1096.7037, "zpve": 4.377416283800001, "U0": -78.4392551032015, "U": -78.94976817860261, "H": -79.41241640139927, "G": -72.83204680779905, "Cv": 31.437, "omega1": 3568.7645}, "smiles": "CC1NC2C1NCC2=O\tC[C@H]1N[C@@H]2[C@H]1NCC2=O\t\n"}, "72726": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0337791914, 1.5330979186, -0.0339657242], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0160868949, 0.0129035624, 0.0297104822], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.2824373726, -0.3922776789, 0.7141127084], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.4826699672, -0.5376218979, 1.9478289054], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.7565632482, -0.7777688029, 1.0477797783], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.0566238239, -0.3214017963, 0.2937067761], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.0625990444, -0.6182149139, -0.95843311], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.9137283663, -2.0097184906, -0.9298096145], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.6565067854, -2.2198514774, 0.4754875147], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8107916372, 1.9552126595, -0.5840643471], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9492395151, 1.8154296868, -0.5644375742], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0737330492, 2.0002482891, 0.9553906184], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4878971573, 0.3898748105, 2.5282276978], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.829546659, -1.3716182395, 2.5635294896], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.33965627, 0.7191872065, 0.4286100233], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.9300351541, -0.977003371, 0.3305754761], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.2550796821, -0.2627118817, -1.9720676039], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.4277925161, -2.8729386149, 0.9011142181], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.3272287412, -2.6759832181, 0.6020017455], "properties": {}}]}, "property": {"tag": "gdb", "index": 72726.0, "A": 2.65674, "B": 1.97863, "C": 1.57531, "mu": 2.3446, "alpha": 75.09, "homo": -6.2450163000000005, "lumo": 1.22723414, "gap": 7.472250440000001, "r2": 922.1508, "zpve": 4.3404632026000005, "U0": -77.38655488280038, "U": -77.92218408039994, "H": -78.38483230319815, "G": -71.74636637060075, "Cv": 30.282, "omega1": 3177.5697}, "smiles": "CC12OCC11CC2OC1\tC[C@]12OC[C@@]31C[C@H]2OC3\t\n"}, "57620": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.020255458, 1.6311822604, 0.0224148168], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0178596145, 0.1042462148, 0.0313180469], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.6929964942, -0.2770948103, 1.2188277335], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.4326389975, -0.4607172489, 0.0254193699], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.2337128858, -0.0526223808, 1.1706874939], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.9042402788, 0.2816448212, 2.1101902018], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.7472795125, -0.4712975428, -1.2175777398], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.1442552338, -0.075154036, -1.3245876614], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [3.2970922554, 0.2490795864, -1.4238156365], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.048276228, 1.9987172457, 0.0271696307], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4865578753, 2.015425305, -0.8679557137], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4950874238, 2.0062289619, 0.9088064543], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7190433637, -1.2391163868, 1.2664950384], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.9329067369, -0.1559627026, -0.9028805984], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.3784993742, -1.5585168892, -0.0068524065], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.4912280286, 0.5770484099, 2.9441037458], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.6828226727, -1.5685064464, -1.1835966172], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.206026857, -0.1652994378, -2.1221619797], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [4.3161796012, 0.5356425165, -1.5049044088], "properties": {}}]}, "property": {"tag": "gdb", "index": 57620.0, "A": 4.35593, "B": 0.84724, "C": 0.83186, "mu": 1.5596, "alpha": 83.48, "homo": -6.95795498, "lumo": 0.7591980600000001, "gap": 7.717153040000001, "r2": 1434.0526, "zpve": 4.1836711158, "U0": -81.16363325980014, "U": -81.60418582579999, "H": -82.06683404859974, "G": -75.65629080240075, "Cv": 39.596, "omega1": 3800.0512}, "smiles": "CC(O)(CC#C)CC#C\tCC(O)(CC#C)CC#C\t\n"}, "20782": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.3318341485, 1.6278850875, -0.1537753584], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0596471997, 0.1712818277, 0.0074513312], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.8200472483, -0.5390079005, -1.1935309], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.9706844045, -0.7083475247, -0.2100034937], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [3.177413924, -1.1127756826, 0.3311217371], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [3.0810274976, -0.6446836809, 1.6717736096], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.9238778061, -0.0174599259, 1.9510732615], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.3025209321, -0.081271828, 0.7672426259], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5015416966, 2.21470302, -0.5513062166], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.1807681239, 1.7150937717, -0.8393438446], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6260696355, 2.0566620018, 0.8086509016], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7761614973, -0.4228936789, 0.391128454], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.351874138, -1.4614116392, -1.544989809], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.0122997271, 0.1167868556, -2.0465409304], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.9974414296, -1.6428906182, -0.1229814889], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.8246139816, -0.7410007254, 2.4502514207], "properties": {}}]}, "property": {"tag": "gdb", "index": 20782.0, "A": 4.69135, "B": 1.88929, "C": 1.45404, "mu": 2.9532, "alpha": 71.38, "homo": -6.329371640000001, "lumo": 0.9442355800000001, "gap": 7.27088608, "r2": 863.7988, "zpve": 3.6197148508000003, "U0": -68.7496293113999, "U": -69.18324297040026, "H": -69.56877408559981, "G": -64.08336401659919, "Cv": 25.413, "omega1": 3279.061}, "smiles": "CC1CC2=CC=NN12\tC[C@H]1Cc2ccnn12\t\n"}, "114102": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0252751022, 1.3648282844, -0.3841463513], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0256264484, -0.1212850773, -0.0116364442], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.371382012, -0.6531888633, 0.2388874146], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-2.2694939335, -0.5104755926, -0.906268334], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.6461612948, -1.9068741933, -0.8594552036], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-4.1341698947, -2.1227786522, -0.8542084071], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.7147920415, -2.7695840324, -1.7331721276], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.7672544822, -2.9112978774, -0.642324789], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.6116466356, -2.1742938423, 0.2593773129], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.0401540472, 1.7178805472, -0.5894177085], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.5834832546, 1.5343746913, -1.2766124993], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.3863344582, 1.9798527157, 0.4239243544], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.4890315432, -0.717421592, -0.8035712878], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.6194960054, -0.2863433366, 0.8972417989], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.8238643567, -0.1608937529, 1.1135379334], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-4.5682731168, -1.7623492639, -1.793716633], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-4.3774363128, -3.1845297752, -0.7498277442], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-4.6036981464, -1.570903067, -0.0350771144], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.1192452672, -3.7456432974, -2.0310081646], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.2903630799, -2.2552200082, -2.6015265741], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.7688522696, -2.6865333646, 1.2108260483], "properties": {}}]}, "property": {"tag": "gdb", "index": 114102.0, "A": 2.95309, "B": 1.2585, "C": 1.05613, "mu": 1.3141, "alpha": 78.68, "homo": -6.5769953800000005, "lumo": 1.7197604800000001, "gap": 8.296755860000001, "r2": 1246.359, "zpve": 4.9301342406, "U0": -85.39884276720021, "U": -85.95988741239903, "H": -86.47396518119886, "G": -79.25627738819905, "Cv": 34.307, "omega1": 3119.6932}, "smiles": "CCC1OC2(C)COC12\tCC[C@H]1O[C@@]2(C)CO[C@@H]12\t\n"}, "111491": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.0789072792, 0.9795099921, -0.0640073545], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0223137908, -0.0793384544, -0.1187321739], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.175371429, 0.2687005903, -1.1032436917], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.3898866612, -0.4773724088, -0.5692032626], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [3.0315736831, 0.2218052373, 0.5650162925], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.1126669697, -0.9139274954, 0.8221888808], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.7081090182, -0.4753697624, 1.2356954802], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.7476391528, 0.6033173514, 2.3200215875], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.5466594495, 0.6848974872, 2.9088676505], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6898776196, 1.9464764659, 0.2720615251], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.5080622576, 1.1284493849, -1.061329655], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.8804081827, 0.692232358, 0.6197396097], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4296591512, -1.0070336279, -0.4935195816], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9259814044, -0.0316527163, -2.1256726318], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.3765889348, 1.3457556497, -1.1170803866], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.0160604541, -1.0606762375, -1.2367503261], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.9909523251, -0.103448349, 0.6619356462], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.5309751444, -1.8277616753, 1.2329964264], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.174057802, -1.3253501265, 1.6748547673], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.5013687714, 0.3244312578, 3.0732895859], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.0619951724, 1.5646346542, 1.8951206774], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.5620676636, 1.4510141047, 3.4894540944], "properties": {}}]}, "property": {"tag": "gdb", "index": 111491.0, "A": 2.41143, "B": 1.4647, "C": 1.04962, "mu": 1.2995, "alpha": 80.97, "homo": -6.40556356, "lumo": 1.96466308, "gap": 8.37022664, "r2": 1207.6579, "zpve": 5.321053213, "U0": -88.38382450159827, "U": -88.98519644160044, "H": -89.52498898339877, "G": -81.95080463899879, "Cv": 34.931, "omega1": 3831.4764}, "smiles": "CC1CC2NC2C1CO\tC[C@H]1C[C@H]2N[C@H]2[C@H]1CO\t\n"}, "133718": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.2927857601, 1.3313590406, -0.2393590663], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.1148706248, -0.0324916504, 0.0095743683], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.1592700555, -0.5053987553, 1.4917428397], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.3078737617, -0.7112051495, 1.4571806382], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.3453127109, -0.6087678246, -0.0071185569], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.471900119, 0.2683263821, -0.5250645547], "properties": {}}, {"name": "F", "species": [{"element": "F", "occu": 1}], "xyz": [-2.4705772817, 1.4913879447, 0.0400788875], "properties": {}}, {"name": "F", "species": [{"element": "F", "occu": 1}], "xyz": [-2.3813670998, 0.4330094539, -1.8505654551], "properties": {}}, {"name": "F", "species": [{"element": "F", "occu": 1}], "xyz": [-3.6656904944, -0.2833791385, -0.259780745], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.3837468716, 1.8223527288, 0.2405378857], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.800193593, -0.5527156846, -0.6604567542], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.754401829, -1.4169665675, 1.6330801726], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.4885099164, 0.2490097902, 2.2144560681], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.6579475413, -1.5746651938, 1.8525070656], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.4114396285, -1.5577125562, -0.5563687534], "properties": {}}]}, "property": {"tag": "gdb", "index": 133718.0, "A": 2.61299, "B": 1.39012, "C": 1.14325, "mu": 2.7819, "alpha": 53.91, "homo": -6.704888960000001, "lumo": 1.59730918, "gap": 8.30219814, "r2": 1052.5989, "zpve": 2.9788319580000002, "U0": -60.67031974880069, "U": -61.02382304620222, "H": -61.38361217700026, "G": -56.23818133959819, "Cv": 30.181, "omega1": 3811.0998}, "smiles": "OC1CNC1C(F)(F)F\tO[C@H]1CN[C@H]1C(F)(F)F\t\n"}, "19276": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0764051487, 1.3906078281, 0.1491703297], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.1209376006, 0.0108405771, -0.1537922235], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.2824754359, -0.590697831, -0.0687353686], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.5666873656, -2.0968700218, -0.0521061794], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.0746150173, -2.7524539931, 1.1685582698], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-2.3586192915, -1.9875582957, 1.26230888], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.9446946446, -0.5961093485, 1.3145772464], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-2.1117337196, 0.2202746643, 2.1703738309], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.3695820242, 1.4873468164, 1.0003022367], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.517793014, -0.0774264938, -1.1704865037], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8103539302, -0.5300672382, 0.5131184992], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.9391312356, -0.0705727811, -0.77451455], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.9893436313, -2.6538636201, -0.8790469905], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.2295564292, -3.8210201243, 1.2743892262], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.2048290187, -2.3708607482, 1.6959777568], "properties": {}}]}, "property": {"tag": "gdb", "index": 19276.0, "A": 3.58525, "B": 1.83288, "C": 1.39367, "mu": 3.4733, "alpha": 60.44, "homo": -6.90353218, "lumo": -0.6476313200000001, "gap": 6.25317972, "r2": 876.5842, "zpve": 3.241966196, "U0": -63.100243345998734, "U": -63.48204649939997, "H": -63.841862841599486, "G": -58.73041904279978, "Cv": 26.671, "omega1": 3774.9763}, "smiles": "OCC1C2CN2C1=O\tOC[C@H]1[C@H]2CN2C1=O\t\n"}, "80181": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.4363898334, 1.4000401998, -0.1286219992], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0497595994, -0.057114474, 0.0120471643], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.3151471716, -0.5824981841, -0.3398933441], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [2.3555842665, 0.376197857, -0.4409175159], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.6110470623, 0.9406348999, 0.7830244305], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [3.3923337727, 1.9141924881, 0.9690763862], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.822499306, 0.2239081507, 1.8734213186], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.2490850059, 1.1668965217, 2.9345690625], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.8542582447, -0.6504038286, 1.0904316104], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.3944173527, 2.0783993392, 0.0740326242], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7802474409, 1.6004740205, -1.1490540499], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.2529729849, 1.655551476, 0.5543088565], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.8469330141, -0.7438450216, -0.2657450969], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.4774078462, -1.4295135353, -0.9949746698], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.8028416748, 2.2230768124, 0.0864658211], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.5344550294, -0.4490717574, 2.3716261827], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.4930417315, 1.833340548, 2.5131368794], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7863796568, 0.5964320518, 3.7454297315], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.0500769597, 1.7833651688, 3.349246945], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5532346219, -1.5919682529, 1.5342965029], "properties": {}}]}, "property": {"tag": "gdb", "index": 80181.0, "A": 2.25027, "B": 1.66098, "C": 1.38649, "mu": 2.8047, "alpha": 79.13, "homo": -6.696725540000001, "lumo": 0.73198666, "gap": 7.4287122000000005, "r2": 1060.5563, "zpve": 4.6744015033999995, "U0": -83.85018757039991, "U": -84.38897329039924, "H": -84.87730907479755, "G": -77.96836182619937, "Cv": 32.968, "omega1": 3475.3563}, "smiles": "CC1C2OC(=N)C(C)C12\tC[C@H]1[C@H]2O[C]([NH])[C@@H](C)[C@@H]12\t\n"}, "25429": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.0599368996, 0.0001621788, -0.0001334513], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.002052327, 1.2123539512, 0.0083817867], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.2472041119, 1.9740019975, 0.0001125127], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.5184554117, 1.432673443, -0.0183780187], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [3.4100913128, 2.4599309728, -0.0205684834], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.754073859, 3.6657848366, -0.0040088518], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.3979087536, 3.4094030146, 0.0093112092], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.3622464688, 4.3720692569, 0.028313333], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.5271450119, 5.18439052, 0.0445103789], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.917077562, 1.8351587986, 0.0234897892], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.826785507, 0.4004875402, -0.0297224691], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [4.4105897986, 2.3542353402, -0.0326456542], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.2893185542, 4.6005990421, -0.0029181624], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.3101317011, 5.9012058376, 0.0587447412], "properties": {}}]}, "property": {"tag": "gdb", "index": 25429.0, "A": 2.16865, "B": 1.61527, "C": 0.92575, "mu": 4.676, "alpha": 80.44, "homo": -6.15249754, "lumo": -1.05852346, "gap": 5.093974080000001, "r2": 1167.891, "zpve": 2.7550998272000005, "U0": -67.86928609859827, "U": -68.19465280840123, "H": -68.52872716619923, "G": -63.71807818299956, "Cv": 29.399, "omega1": 3671.2338}, "smiles": "O=CC1=CNC=C1C#C\tO=Cc1c[nH]cc1C#C\t\n"}, "130395": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.295163319, 1.5332644234, -0.1142040262], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0515221062, 0.1276750147, 0.1399320042], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.8290885238, -0.4622525291, 1.1978588965], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.1621384691, -0.7591737888, 1.1909157707], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [3.2427675954, -0.5962562947, 0.1649576172], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [3.3304718134, 0.7321792855, -0.3364625184], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [2.4927088464, -1.2557691189, 2.3855643002], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.2936221313, -1.2758814964, 3.1638704383], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.3699226985, -0.8082175034, 2.4500145768], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.2210020113, 1.5666999592, -0.5336464162], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.3516512817, 1.9165019236, -0.7972761489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.0798352591, 0.0809798903, 0.5097331437], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0051297359, -0.5131970805, -0.7581021028], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [4.1933321877, -0.9371498648, 0.5936690663], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.0277471358, -1.2220182491, -0.7071243738], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.5366185312, 1.3166245491, 0.4020812223], "properties": {}}]}, "property": {"tag": "gdb", "index": 130395.0, "A": 2.12339, "B": 1.63902, "C": 1.00423, "mu": 3.6061, "alpha": 67.27, "homo": -6.6123702, "lumo": -1.14832108, "gap": 5.46677026, "r2": 1145.8769, "zpve": 3.3872478606000005, "U0": -65.17511259599917, "U": -65.55373201560072, "H": -65.93920870799886, "G": -60.4535537364004, "Cv": 31.072, "omega1": 3803.9611}, "smiles": "NCC1=C(CO)ON=N1\tNCc1c(CO)onn1\t\n"}, "104903": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0042422612, 1.5108112754, -0.0586744163], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0405350239, 0.0039398888, 0.0969014809], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.147753979, -0.6726379193, -0.6838570438], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.2320219242, -0.662616137, 0.0424908253], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.5361459071, -0.666995859, 1.2997671892], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.2319365528, 0.0490771929, 2.4458934834], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [2.3834765665, -0.7462818618, 2.8618814597], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0047732188, -1.9652267133, 1.6865326858], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.4732525282, -2.9713002964, 2.0090725246], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8937165263, 1.9506501287, 0.3743552906], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0219513148, 1.764479544, -1.1237808175], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.8839278246, 1.9678093498, 0.4058343716], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.0186364743, -0.4670849844, -1.7514185225], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.1461238638, -1.7528390945, -0.5349573848], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.1237880894, -0.2797811063, -0.3811876847], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.4723764089, 1.0737618491, 2.13358883], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5335675262, 0.1173505826, 3.2879087154], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.0826638281, -0.743825231, 2.1256209216], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.8132071078, -0.3425598984, 3.6867462516], "properties": {}}]}, "property": {"tag": "gdb", "index": 104903.0, "A": 2.12447, "B": 1.50659, "C": 1.02314, "mu": 5.0563, "alpha": 76.99, "homo": -6.838224820000001, "lumo": 0.3265368, "gap": 7.164761619999999, "r2": 1221.1103, "zpve": 4.2671284796, "U0": -78.50306583619972, "U": -78.95594516640094, "H": -79.41859338919913, "G": -72.95672944260134, "Cv": 37.015, "omega1": 3589.5648}, "smiles": "CC1(C)OC1(CN)C#N\tCC1(C)O[C@]1(CN)C#N\t\n"}, "2664": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.3430926535, 1.154301757, 0.2532957936], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.6329199871, 0.1271269143, 0.0853052178], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.5864671472, -0.8670208832, 0.9821292671], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.4141315528, -1.816923738, 0.90549438], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.3662075708, -2.8936349471, 1.8732190362], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.324425569, -2.8081930157, 2.9146229214], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.5079111877, -2.695600871, 3.7088863502], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.2311123171, 1.6553122753, 1.2214744949], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.1671780692, 1.8737203115, -0.5465657296], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.359955756, 0.7556309133, 0.1640129575], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.2006265488, -0.7712996347, 1.7420321621], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.2350739138, -3.8436200243, 1.3402200509], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.3401184817, -2.9640486275, 2.3735094577], "properties": {}}]}, "property": {"tag": "gdb", "index": 2664.0, "A": 5.70895, "B": 1.41907, "C": 1.15293, "mu": 1.9433, "alpha": 57.8, "homo": -7.336193440000001, "lumo": 0.03537482, "gap": 7.36884712, "r2": 965.7566, "zpve": 2.7336028212000003, "U0": -54.83856298060057, "U": -55.124636428800656, "H": -55.433050436398474, "G": -51.19204490079911, "Cv": 25.49, "omega1": 3152.5673}, "smiles": "COC=NCC#N\tCOC=NCC#N\t\n"}, "87058": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.2793599283, 1.4665279227, 0.1446933037], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.106916359, 0.0265454496, 0.2962505013], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.155854129, -0.5520275247, -0.135152831], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.8106738421, -0.4862036573, 1.3280459074], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.5536336247, 0.4274776119, 2.1597674153], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.1552782769, 1.1647184858, 2.8957893829], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.3253825049, -1.7279678422, 2.0438172575], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.0047289746, -1.7217873214, 2.6963209083], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.7726297342, -2.5068126048, 1.4694380928], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.6451415846, 2.0391735387, 0.3012884105], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6504738399, 1.6633524618, -0.8654259393], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.0271714441, 1.817922098, 0.8612919108], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.0924850789, -1.5063914522, -0.6514591249], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.9321589149, 0.123427242, -0.489007594], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.6945441498, 1.8149995243, 3.5394726893], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.1267446996, -2.3203692013, 2.4790846318], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.1751906997, -2.3042898445, 3.596922606], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.5951612682, -0.8128386536, 2.6155219338], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.1467723473, -1.9706947327, 0.6854315777], "properties": {}}]}, "property": {"tag": "gdb", "index": 87058.0, "A": 2.23096, "B": 1.48972, "C": 1.14609, "mu": 2.434, "alpha": 82.43, "homo": -6.29127568, "lumo": 0.7891306000000001, "gap": 7.08040628, "r2": 1156.866, "zpve": 4.2989386062, "U0": -78.29653131019835, "U": -78.77825472439945, "H": -79.24087573579772, "G": -72.72722849500073, "Cv": 34.634, "omega1": 3500.7839}, "smiles": "CN1CC1(C#C)C1CN1\tCN1C[C@]1(C#C)[C@H]1CN1\t\n"}, "124997": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.1087648861, 1.471425169, 0.0237903036], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.099207974, -0.0169240639, -0.0984274359], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0108950233, -0.8281774959, -1.2232985294], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0671541586, -0.4093552936, -2.6581680533], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.9852454251, 0.4805666897, -3.0437497538], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0457402428, -2.1399124675, -0.6922414195], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.0110987801, -3.2726979603, -1.4264710402], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.1424151047, -2.1684814256, 0.6268803295], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.1727126267, -0.8498715658, 0.964651898], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.727591361, 1.8024297809, 0.8643081826], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5093391109, 1.9041305365, -0.8950174808], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9003036773, 1.8729620709, 0.1764254585], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0837223379, -1.3058497817, -3.2931358245], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9873530493, 0.1480043796, -2.8660718244], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.8141573062, 0.049309743, -2.809814621], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.0387158769, -4.0126430198, -0.8084666093], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.2674124157, -0.6002760754, 1.9338166601], "properties": {}}]}, "property": {"tag": "gdb", "index": 124997.0, "A": 2.09096, "B": 1.63775, "C": 0.96811, "mu": 2.1635, "alpha": 71.44, "homo": -5.98106572, "lumo": 0.5768816800000001, "gap": 6.5579474, "r2": 1185.6566, "zpve": 3.7134581238, "U0": -71.74018938279933, "U": -72.14572087699945, "H": -72.55693955379911, "G": -66.73745512700049, "Cv": 33.297, "omega1": 3807.7503}, "smiles": "CC1=C(CO)C(O)=NN1\tCc1c(CO)c(O)n[nH]1\t\n"}, "42358": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.0821225298, -0.7223452708, 0.1172020997], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0521125773, 0.4715210839, 0.0225691282], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.9403869608, 1.2751417928, 0.9877746803], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.0606458286, 1.8995901077, 0.2969141327], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.9802180332, 2.3931388706, -0.2990399593], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.673950207, 1.2951704622, -1.0378546361], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.9836703867, 0.7072147744, -1.5875955726], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.6442552142, 1.9322617114, -0.922669662], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.3685904317, 2.4108109208, -0.4250752625], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.3105153508, 2.0459700594, 1.4484170493], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.2873089348, 0.5902006518, 1.7667497611], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.7972154932, 2.8383189356, -0.8108222837], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.0562715914, 1.6379885752, -1.7829780929], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.0576074966, 0.6638513486, -2.6740556324], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.2356813925, -0.2643345201, -1.1627837654], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.0991870213, 2.6552301246, -1.6087095242], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.3441916302, 1.7225715419, -0.1060711902], "properties": {}}]}, "property": {"tag": "gdb", "index": 42358.0, "A": 2.88743, "B": 1.11372, "C": 0.933, "mu": 1.614, "alpha": 74.21, "homo": -6.46814978, "lumo": -0.83266884, "gap": 5.635480940000001, "r2": 1283.9444, "zpve": 3.6302456626, "U0": -74.09898238040064, "U": -74.50233696260005, "H": -74.91355563939972, "G": -69.17499791619942, "Cv": 32.421, "omega1": 3505.6212}, "smiles": "O=C(CC#C)C1CCO1\tO=C(CC#C)[C@H]1CCO1\t\n"}, "37596": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.035231574, 1.5579505753, -0.0480238193], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.4714630493, 1.8452983988, 0.0009483414], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.9413855399, 0.9310851398, -1.1604370954], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.4490406176, -0.3621261427, -0.4702672641], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.2773546581, -0.3059645312, 0.8360987681], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.0995445743, 1.1230648505, 1.2308710104], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.4166856795, 0.0178321917, 1.9669472689], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.051699104, -0.3233340617, 1.5447007232], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0021005751, 0.0090356153, 0.047666778], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6033883829, 2.0069298572, 0.7716289682], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.461494458, 1.9180474638, -0.9897211716], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.7531676615, 2.8976224716, -0.0597367223], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.4547719928, 1.1578284175, -2.1157620871], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.0254806194, 0.9344127462, -1.3067323312], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.519199831, -1.2921090827, -1.0342605445], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.1623372455, -0.9146562482, 0.9916453704], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.81240584, 1.6635467636, 1.8439477649], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0858265259, -1.3928420783, 1.7441672906], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6935018734, 0.2275434248, 2.1276024607], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.8093536635, -0.4906757011, -0.4898720993], "properties": {}}]}, "property": {"tag": "gdb", "index": 37596.0, "A": 2.7599, "B": 2.27169, "C": 1.96923, "mu": 1.5796, "alpha": 79.21, "homo": -6.13344956, "lumo": 2.43814144, "gap": 8.568869860000001, "r2": 834.4095, "zpve": 4.829751386000001, "U0": -85.61911905019936, "U": -86.238042343199, "H": -86.72640533899879, "G": -79.65682919619935, "Cv": 25.736, "omega1": 3168.9928}, "smiles": "C1C2CC3C4C2N4CC13\tC1[C@@H]2C[C@H]3[C@H]4[C@@H]2N4C[C@@H]13\t\n"}, "60039": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.2410596785, 1.4843139198, 0.2745082254], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0463424781, -0.0310306509, 0.1606915616], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.6527002839, -0.5337736258, 1.2804581463], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.4016172364, -0.7225498713, -0.0510333735], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.3278604528, -2.1818496528, -0.1808657692], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.3197195071, -2.9893776392, 0.9459186024], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.2509041739, -2.4936666081, 2.1175084307], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.3354283384, -2.7773524029, -1.434947916], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.2846329593, -3.9650906603, -1.6407289492], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7258985222, 1.9598169655, 0.4547197593], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6717679261, 1.9098200299, -0.6389746668], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.8988064196, 1.7272269853, 1.1163630097], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5783007704, -0.2377618608, -0.7229085184], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.0241570677, -0.9899125873, 1.8638866547], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.0666320379, -0.5016259359, 0.7894632671], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.8688918421, -0.3329363201, -0.9605633459], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.3872143756, -4.0468893733, 0.6897125877], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.2768079614, -3.2259145393, 2.8227339173], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.398023727, -2.0230410126, -2.2403131535], "properties": {}}]}, "property": {"tag": "gdb", "index": 60039.0, "A": 2.53849, "B": 1.08305, "C": 0.85903, "mu": 2.1747, "alpha": 76.13, "homo": -6.91441674, "lumo": -0.9523990000000001, "gap": 5.9592966, "r2": 1380.14, "zpve": 4.3106122968000005, "U0": -77.34105742199925, "U": -77.80838600560111, "H": -78.27103422839932, "G": -71.7966258264007, "Cv": 35.071, "omega1": 3636.0215}, "smiles": "CC(O)CN(C=N)C=O\tC[C@@H](O)CN(C=N)C=O\t\n"}, "21270": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0644417969, 1.4033252807, 0.0264853164], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0062752745, -0.0131909313, 0.0368027758], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.6175003972, -0.5563739863, -1.0329630242], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.1922763463, -0.0190756978, -2.1428684047], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.6767837447, -1.0009852349, -2.9361688512], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.4193833014, -2.2338806046, -2.3407704784], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.7967875126, -1.9622145288, -1.2231641678], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.3821249611, -2.9068904985, -0.3672194937], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9399556121, 1.8474022269, 0.009712269], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6295099973, 1.7628328049, -0.8440050629], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.5783061174, 1.6979269583, 0.9419797497], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.3306861881, 0.988351451, -2.4971868691], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.6302646236, -3.7644468495, -0.7383945289], "properties": {}}]}, "property": {"tag": "gdb", "index": 21270.0, "A": 3.52683, "B": 1.89633, "C": 1.24302, "mu": 2.4967, "alpha": 56.32, "homo": -6.27494884, "lumo": 0.05170166, "gap": 6.329371640000001, "r2": 905.0291, "zpve": 2.5941716076000003, "U0": -55.592345971998455, "U": -55.89942662099964, "H": -56.20781341720062, "G": -51.78819225199901, "Cv": 25.835, "omega1": 3779.8324}, "smiles": "COC1=CON=C1O\tCOc1conc1O\t\n"}, "129827": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0075518003, 1.3684680891, 0.1533804389], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0442553318, 0.0067798329, 0.0637971762], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.1950122942, -0.7372626099, 0.0465782406], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.098412302, -2.1510167314, 0.0087328017], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-2.0114418621, -2.9722320533, -0.0386576611], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.3255253652, -2.6462886986, 0.0210604958], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.4288725974, -3.9932180103, 0.0514313007], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.3985318284, -1.9140287059, 0.0130553127], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.1802401601, -0.5147276733, 0.0301671182], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8838567497, 1.7958000853, -0.1042472679], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.8204034207, 1.8751504374, -0.1135455539], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.1636853237, -0.2551293542, 0.0622224144], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4410598736, -4.4780828971, -0.1162609674], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.3098864369, -4.4389916407, -0.1356618787], "properties": {}}]}, "property": {"tag": "gdb", "index": 129827.0, "A": 3.31842, "B": 1.41723, "C": 0.99412, "mu": 3.14, "alpha": 70.4, "homo": -6.20147806, "lumo": -0.8843705000000001, "gap": 5.31710756, "r2": 1100.3181, "zpve": 2.7603788388000003, "U0": -61.217486579998955, "U": -61.538417831600746, "H": -61.87249218939875, "G": -57.01912130819866, "Cv": 30.847, "omega1": 3725.4983}, "smiles": "NC1=CC(=O)C(N)=NO1\tNc1cc(=O)c(N)no1\t\n"}, "107045": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.0355135948, 1.3690611248, 0.3616511563], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0472618042, 0.0100528167, -0.0358619416], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.3177229517, -0.578337599, -0.2548038076], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-2.0280806175, -0.9375183011, 0.9788805337], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.717901207, -1.9606928363, 0.0203187776], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.9319242932, -2.294740969, -0.8588581513], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-4.068255144, -2.665881227, -0.0978161042], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-3.1386629176, -1.0018187267, -1.6405873029], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.2591153633, -0.0587347419, -1.3021332763], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.5325915717, 1.390427965, 1.1872350439], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.6141663694, 0.0014275453, -0.9728889552], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5917499344, -0.5993741934, 0.6994236043], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.0424860177, -2.7387589422, 0.3649948109], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.7210944065, -3.1449900446, -1.5172490957], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-4.1534643795, -1.9870775098, 0.5849405744], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.9738725008, -0.8870094787, -2.3218449754], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.2103727529, 0.9561429879, -1.675980221], "properties": {}}]}, "property": {"tag": "gdb", "index": 107045.0, "A": 4.01843, "B": 1.14201, "C": 1.01625, "mu": 1.0076, "alpha": 68.5, "homo": -6.952512700000001, "lumo": -0.39184416, "gap": 6.56338968, "r2": 1170.8337, "zpve": 3.6914441012, "U0": -72.36594273720029, "U": -72.79765159819925, "H": -73.20884306360054, "G": -67.34810615439935, "Cv": 31.334, "omega1": 3802.5762}, "smiles": "OCC12OC1C(O)C=C2\tOC[C@]12O[C@H]1[C@@H](O)C=C2\t\n"}, "90958": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.3272672419, 1.5992133022, 0.6387077235], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0866608086, 0.0988106493, 0.459363173], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.5136523494, -0.321215163, -0.9188800521], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.7242748114, -1.128199073, -0.4508549084], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.3465238942, -1.9255888856, 0.838066073], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.7865926015, -1.7427150004, 1.3597162657], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.411072018, -0.3712581154, 0.7408089333], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [3.2921095487, 0.8499167639, 0.6608516154], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.9775906984, -0.5115595816, 1.3800174838], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5884690049, 2.1781966941, 0.4809026715], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.0762031667, 1.9655488806, -0.0718013936], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6909977598, 1.8242027113, 1.6475728279], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.04005774, -0.4198246277, 0.623560531], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.1805618438, -0.9158652252, -1.521465743], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8059288103, 0.5466196081, -1.5220604036], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.3598533168, -1.6071632887, -1.2000429257], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7217293675, -2.8196007084, 0.8901438551], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.9272911382, -1.7719766721, 2.4451242189], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.5730752716, -2.3088978619, 0.8497681229], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [4.243556366, 0.6088584207, 0.1727488248], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.8227575587, 1.6567768863, 0.0886180187], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.5213059499, 1.2388894643, 1.6593937159], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8701178655, -0.3724328179, 2.4594656619], "properties": {}}]}, "property": {"tag": "gdb", "index": 90958.0, "A": 2.57443, "B": 1.60654, "C": 1.36807, "mu": 0.1666, "alpha": 89.39, "homo": -7.455923600000001, "lumo": 2.3918820600000004, "gap": 9.84780566, "r2": 1096.1864, "zpve": 5.641059277, "U0": -95.55027322839906, "U": -96.21259870440203, "H": -96.7781060192004, "G": -88.80434947720073, "Cv": 33.658, "omega1": 3103.6181}, "smiles": "CC1CC2C3CC2(C)C13\tC[C@H]1C[C@@H]2[C@H]3C[C@]2(C)[C@@H]13\t\n"}, "37672": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0365361879, 1.4561879583, 0.0561806163], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.4249267083, 1.888657813, 0.0161407706], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.1957766717, 1.5719544719, 1.2980919839], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.0736115499, 0.072118745, 1.5346507555], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [3.1119204884, 0.6099969894, 0.5774309533], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.2236852288, 0.7260251076, -0.7028415541], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.2205354814, -0.4374954448, -0.6785980014], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.0086930671, -0.6983589726, 0.7742633656], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.0348247222, -0.0135032799, -0.0224275542], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.5479917491, 1.7863166713, 0.9674826453], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.60314993, 1.827562312, -0.8054833377], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.614956988, 2.8867657725, -0.3807480142], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.4095916151, 2.261016776, 2.107096056], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.383887844, -0.2920187123, 2.5063628976], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [4.1817101653, 0.4643571627, 0.6519831955], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.6932955029, 0.9450030479, -1.6592449381], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.1596597194, -1.1783961425, -1.4690867697], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.6993448189, -1.6627158957, 1.1656256699], "properties": {}}]}, "property": {"tag": "gdb", "index": 37672.0, "A": 3.05295, "B": 2.36813, "C": 2.04715, "mu": 1.7437, "alpha": 75.36, "homo": -5.779701360000001, "lumo": 2.20684454, "gap": 7.989267040000001, "r2": 777.7564, "zpve": 4.156867886800001, "U0": -79.1751874161996, "U": -79.72488490760077, "H": -80.16179114600054, "G": -73.78561589799986, "Cv": 24.36, "omega1": 3200.8962}, "smiles": "C1C2C3C4C3C2C2C4N12\tC1[C@H]2[C@H]3[C@@H]4[C@H]3[C@H]2[C@H]2[C@@H]4N12\t\n"}, "12388": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.1081521095, 1.5673466046, -0.0508649401], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0833249751, 0.0406052424, -0.011428581], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.6950669346, -0.5236029274, -1.2126920241], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.7852774354, -1.9720335582, -1.12081553], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.7787001515, -2.2794859295, -0.017586043], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.4327851359, -1.6456625035, 1.2258883437], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.7514847527, -0.4782240792, 1.2696195128], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.6187243891, 0.0803695238, 2.3249133644], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.1337629637, 1.9272853798, -0.1675560629], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4834463543, 1.9328715822, -0.8965807546], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.3067287536, 1.9719534708, 0.872701119], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9702936216, -0.2889504043, 0.1010483938], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.16191052, -0.2400818759, -2.027497964], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.1826221005, -2.4606214882, -0.9008232318], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.1612688241, -2.3827439919, -2.0631505877], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.8256370963, -3.3495287322, 0.2007124819], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.775564502, -1.9304098832, -0.3084730063], "properties": {}}]}, "property": {"tag": "gdb", "index": 12388.0, "A": 2.95749, "B": 2.19614, "C": 1.3528, "mu": 4.4584, "alpha": 64.97, "homo": -6.530736, "lumo": 0.3265368, "gap": 6.8572728000000005, "r2": 908.9233, "zpve": 3.9132170112, "U0": -70.2631273794008, "U": -70.71410191160064, "H": -71.12534779980024, "G": -65.32110175700181, "Cv": 28.035, "omega1": 3525.9329}, "smiles": "CC1NCCOC1=O\tC[C@H]1NCCOC1=O\t\n"}, "89600": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.2552967787, 1.5051555324, 0.1491130568], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.060840906, 0.0897089346, 0.092015395], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.0411116066, -0.3915045551, -0.9230722251], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.8360554319, -1.0933416878, 0.1858142003], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.3922588784, -2.4928602986, 0.0995429882], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [3.6049563834, -2.5622113668, -0.7227183663], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [4.5554924046, -2.5995908107, -1.3785374716], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.2928520871, -0.0601984099, 1.1849846862], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.8461783291, -0.5001136085, 1.1719246602], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.6238979347, 2.1633956643, 0.2623863013], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7804945088, 1.7963955964, -0.7661960686], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.927184054, 1.6900702828, 0.9936978149], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5767207313, -1.0668554799, -1.6504513737], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.5844759, 0.3946072692, -1.4632177393], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.6323736735, -2.8706443645, 1.1000174006], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.6491551302, -3.1782365924, -0.3263694453], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.8800956048, -0.445990123, 2.0133223082], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.5856222243, 0.9326781619, 0.8552220166], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.3608330858, -0.9428025744, 2.0364277116], "properties": {}}]}, "property": {"tag": "gdb", "index": 89600.0, "A": 4.37065, "B": 0.9262, "C": 0.87879, "mu": 3.562, "alpha": 80.53, "homo": -5.96201774, "lumo": 0.81362086, "gap": 6.775638600000001, "r2": 1364.254, "zpve": 4.328408552400001, "U0": -79.9856245423983, "U": -80.47872232180006, "H": -80.94137054459827, "G": -74.41966872939996, "Cv": 32.684, "omega1": 3201.547}, "smiles": "CN1CC2(CC#N)CC12\tCN1C[C@@]2(CC#N)C[C@@H]12\t\n"}, "4257": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0308785974, -0.0623626975, 0.0031163702], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0116520355, 1.1313156924, 0.0086172657], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.1586356231, 1.88968522, 0.0287049787], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.278079625, 3.2930867981, 0.0372291316], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-2.3652685792, 3.8215327672, 0.055804955], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0212376962, 3.9576828269, 0.0232433869], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.1358265228, 3.2199219964, 0.0042205496], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.1620207671, 1.8651507322, -0.0032115863], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.0245320731, 1.3664734323, 0.0384426776], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.0552692648, 5.0371337994, 0.0286416247], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.1409861277, 3.6235123727, -0.0071997635], "properties": {}}]}, "property": {"tag": "gdb", "index": 4257.0, "A": 3.99676, "B": 2.03341, "C": 1.34773, "mu": 2.5168, "alpha": 54.38, "homo": -7.673614799999999, "lumo": -1.5483286600000001, "gap": 6.12528614, "r2": 805.6819, "zpve": 2.018269538, "U0": -53.35241236960023, "U": -53.612553353599274, "H": -53.86951060380017, "G": -50.09727585600057, "Cv": 22.212, "omega1": 3606.6081}, "smiles": "O=C1NC(=O)C=CO1\tO=c1[nH]c(=O)cco1\t\n"}, "12596": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0225823902, 1.4701457872, 0.0009842346], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.0005452371, 0.0237864149, 0.029199208], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0180118509, -0.7604019291, -1.1220415611], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.0529220308, -0.3501034582, -2.2582556695], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0172845336, -2.187860785, -0.5769922342], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.052671448, -2.0766710112, 0.8799825476], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0406380547, -0.823530213, 1.1465129927], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.067153552, -0.252785131, 2.5253593164], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8745459419, 1.8958984323, 0.4622126161], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.055492277, 1.7626164335, -1.0507708998], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9054145945, 1.8696106902, 0.5107090484], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.8630787066, -2.7485208532, -0.9108203039], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8959376294, -2.7221538253, -0.9555654466], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.0978476872, -1.0715779756, 3.2440356794], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.943968366, 0.3875728268, 2.6713992173], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.8200427156, 0.3608837268, 2.7163631845], "properties": {}}]}, "property": {"tag": "gdb", "index": 12596.0, "A": 3.25826, "B": 2.13364, "C": 1.32121, "mu": 3.1411, "alpha": 66.85, "homo": -6.506245740000001, "lumo": -0.20136436000000002, "gap": 6.30488138, "r2": 906.1132, "zpve": 3.5562034432000003, "U0": -68.48940669320106, "U": -68.89006734679954, "H": -69.27557125060072, "G": -63.8418356302011, "Cv": 28.446, "omega1": 3158.9475}, "smiles": "CN1C(=O)CN=C1C\tCN1C(=O)CN=C1C\t\n"}, "49881": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0630377919, 1.2714140721, 0.0068655438], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0283857091, 0.0105226188, 0.0038411755], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.2411150365, -0.6811146527, 0.0117450524], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.2940666408, -2.1347616369, 0.008031599], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.782419158, -2.3947382927, 0.0192206703], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-3.3297487663, -3.5234236026, 0.0203365729], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-3.4269610896, -1.1818024864, 0.0278744601], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.5148171866, -0.1222608475, 0.0236686816], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-2.8593472733, 1.0127439216, 0.0295394737], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.0431766108, 1.5483810474, -0.0002268422], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8109057796, -0.6956448158, -0.0049946808], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.83148625, -2.5677608222, -0.885154237], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.8172397398, -2.5728198516, 0.8912030005], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-4.3472736123, -3.4444335116, 0.0287137302], "properties": {}}]}, "property": {"tag": "gdb", "index": 49881.0, "A": 3.72586, "B": 1.27688, "C": 0.9567, "mu": 4.1723, "alpha": 67.24, "homo": -7.377010540000001, "lumo": -0.6476313200000001, "gap": 6.72665808, "r2": 1140.0021, "zpve": 2.772705603, "U0": -62.258540321198545, "U": -62.58453289320148, "H": -62.91860725099947, "G": -58.08657010739967, "Cv": 27.784, "omega1": 3507.1006}, "smiles": "N=CN1CC(=N)OC1=O\t[NH][CH]N1C[C]([NH])OC1=O\t\n"}, "124481": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0431625812, 1.6105402952, 0.1142063347], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0093748356, 0.0721826235, 0.0421322389], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.7889179942, -0.5226391143, 1.2192002008], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.387281539, -0.5212945729, -0.0527857176], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.9637483786, -1.3723458616, -0.9844122055], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.3412597664, -1.9673818604, -2.2116194495], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-3.2812235707, -1.5715548282, -0.5066542083], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-3.5199996698, -0.9108015639, 0.6205264925], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-2.3551339538, -0.28407062, 0.8762875121], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9726837336, 2.0183388733, 0.1112290324], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.5875072831, 2.0350413076, -0.7339037339], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.530967588, 1.9590790149, 1.0319765275], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5093530945, -0.2057695384, -0.8824375146], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8440879894, -1.6124137627, 1.147834286], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.8092520026, -0.1258189647, 1.2344704128], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.3219074057, -0.2755681471, 2.1792694115], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9274569949, -2.9661743559, -2.0251415174], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.0788234288, -2.0708432482, -3.0137542282], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.5261891697, -1.3472047081, -2.597518235], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-4.063472235, -2.1712682423, -0.9512237216], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.2916856554, 0.3016866743, 1.6911287424], "properties": {}}]}, "property": {"tag": "gdb", "index": 124481.0, "A": 2.3972, "B": 1.29318, "C": 1.03202, "mu": 2.6821, "alpha": 85.16, "homo": -6.03004624, "lumo": 0.8054574400000001, "gap": 6.8355036799999995, "r2": 1282.6525, "zpve": 4.9775909222, "U0": -87.39030907619777, "U": -87.93083632579888, "H": -88.44488688319878, "G": -81.2999351623994, "Cv": 35.698, "omega1": 3674.1235}, "smiles": "CC(C)C1=C(C)C=NN1\tCC(C)c1c(C)cn[nH]1\t\n"}, "74191": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0889758531, 1.3564912002, 0.1806207336], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0062891616, -0.0023521358, 0.018887347], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.160736741, -0.6889264971, -0.0321058224], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.2463907787, -2.1399690625, -0.0079018986], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-2.2754769589, -2.7671591322, -0.027011949], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.0648275611, -2.8562262306, 0.0736710955], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.1789965634, -2.2346396598, -0.0381412234], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.6039012332, -1.5465772725, -1.2950133245], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.2906510644, -0.7281292045, -0.0399680565], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.913491904, 1.8195193469, -0.1675028629], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7620320575, 1.8893601075, 0.0863421438], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.1176681347, -0.1807569265, -0.0340903756], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.9229221777, -2.7992753345, 0.5122771765], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.6418960947, -1.6307245715, -1.5968576218], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8846122591, -1.4853999292, -2.1036749174], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.1189825007, -0.2706937776, 0.491956426], "properties": {}}]}, "property": {"tag": "gdb", "index": 74191.0, "A": 2.54799, "B": 1.68893, "C": 1.10363, "mu": 6.7767, "alpha": 73.96, "homo": -6.1089593, "lumo": -0.46259380000000005, "gap": 5.6463655, "r2": 1061.3512, "zpve": 3.4275207325999997, "U0": -71.46935431860099, "U": -71.88187914260045, "H": -72.26738304640008, "G": -66.70896479120127, "Cv": 29.653, "omega1": 3692.1853}, "smiles": "NC1=CC(=O)OC2CC12\tNC1=CC(=O)O[C@H]2C[C@@H]12\t\n"}, "123986": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0085460101, 1.5125209976, -0.048632069], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.362543261, 2.0070650212, 0.1190311655], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.3447945866, 1.2346966881, 0.2615089167], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [2.3862647598, -0.1508884026, 0.2944167362], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.1587531425, -0.7050973761, 0.1464002539], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.9217333993, -2.0060299627, 0.1416254687], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.4034763486, -2.0281689183, -0.0298599447], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.0221741779, -0.8551155179, -0.1331980648], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0248181299, 0.0192240429, -0.0212005088], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6280255716, 1.9476252999, 0.7455620739], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4033082515, 1.9132718484, -0.990635523], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.3548106092, 1.6137337582, 0.3848032399], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9073213389, -2.8978093087, -0.0778503745], "properties": {}}]}, "property": {"tag": "gdb", "index": 123986.0, "A": 3.87038, "B": 1.71299, "C": 1.19613, "mu": 0.9732, "alpha": 63.52, "homo": -6.63686046, "lumo": -0.49524748, "gap": 6.1416129800000006, "r2": 925.8996, "zpve": 2.5510143272, "U0": -58.353214616000855, "U": -58.68601003800054, "H": -58.99434241139856, "G": -54.40405134540094, "Cv": 23.579, "omega1": 3683.4234}, "smiles": "C1N=COC2=NNN=C12\tC1N=COc2n[nH]nc12\t\n"}, "27484": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.1315076211, 1.4993553436, 0.0732858533], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0332071777, 0.0162779387, -0.0588350463], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.1397619847, -0.6701895334, -1.2117185653], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0388226492, -2.1022425599, -1.2527858755], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.0792905353, -2.8347344586, -2.1920828012], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.398802769, -2.7001817218, -0.0191459931], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.5768769429, -2.026056263, 1.1483487665], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.8983984888, -2.5670210653, 2.2452791622], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.3812074478, -0.6529384848, 1.0812427112], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7999534765, 1.9629146192, 0.417500308], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4078770525, 1.9433660664, -0.883075607], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9094817328, 1.7382808989, 0.8072277276], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4144971768, -0.1776245685, -2.1321542295], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.0037983684, -3.5720181563, 2.1286917431], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5164940328, -0.1662768752, 1.9534436659], "properties": {}}]}, "property": {"tag": "gdb", "index": 27484.0, "A": 2.08693, "B": 1.82816, "C": 0.98045, "mu": 5.1562, "alpha": 73.31, "homo": -6.43005382, "lumo": -1.19185932, "gap": 5.2381945000000005, "r2": 1139.3754, "zpve": 3.0831332542000003, "U0": -67.7841960507981, "U": -68.14354979920033, "H": -68.50333892999836, "G": -63.32911843140093, "Cv": 29.74, "omega1": 3646.3469}, "smiles": "CC1=CC(=O)OC(=N)N1\tCC1=CC(=O)O[C]([NH])N1\t\n"}, "119789": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.1006895041, 1.5890910884, 0.1362929693], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.1361510773, 0.0591159597, 0.1169185368], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.8633357266, -0.5715522886, 1.1057999551], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.8604875256, -2.071691805, 1.1011499163], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.8856503887, -2.8761653409, 0.794186016], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.5619520748, -4.3178271914, 0.9889241645], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.2437564796, -4.7154838614, 2.4181399955], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.1244443764, -4.3314179511, 1.4851864816], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.367370346, -2.8855390754, 1.4926518239], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8945334412, 1.9656163388, -0.1255843743], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.8152721814, 2.0143120954, -0.5753856238], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.348544029, 1.9786375233, 1.130181556], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.1506605766, -0.2859755729, 0.3509916893], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.0858013322, -0.3063945465, -0.8933100982], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.8731834661, -0.2096674369, 0.8766286553], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.627528182, -0.2041648676, 2.1162268579], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.8672860315, -2.5315634789, 0.4853307996], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.9531903945, -5.0667852686, 0.3088183567], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.3231351405, -5.7663095793, 2.6785313558], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.5327110528, -4.0295334396, 3.2086982932], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.560821186, -5.1115715058, 1.1754467602], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.762374828, -2.5784654138, 2.4709234932], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.186593504, -2.741271432, 0.7752883904], "properties": {}}]}, "property": {"tag": "gdb", "index": 119789.0, "A": 5.05841, "B": 0.78078, "C": 0.73448, "mu": 0.2959, "alpha": 92.78, "homo": -5.853172140000001, "lumo": 0.77008262, "gap": 6.62053362, "r2": 1658.5641, "zpve": 5.626446755200001, "U0": -96.35202991799957, "U": -96.99152502940139, "H": -97.55703234419977, "G": -89.66371270059965, "Cv": 34.931, "omega1": 3207.2376}, "smiles": "CCCC1=CC2CC2C1\tCCCC1=C[C@H]2C[C@H]2C1\t\n"}, "35399": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.1684065103, -1.270553769, -0.1352719986], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0474064878, -0.0837749551, 0.0097518861], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0505780862, 1.3596200587, 0.1028139203], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.1513756496, 1.9183439195, 1.43825629], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.0702943284, 2.6699022014, 1.3622723495], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.3299088153, 1.9797772132, 1.9686466528], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [2.2043940957, 0.5829295845, 1.7240112043], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.6576079832, 1.3950036472, 0.6467154323], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.4313288421, 2.0717188356, -0.0137960678], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.2563209925, -2.3238477024, -0.2391022218], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.676488237, 1.8136310934, -0.5837698619], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9519558425, 3.7378072785, 1.5573769144], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.9549029286, 2.2876290325, 2.7993342311], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.6075048564, 1.1382382186, 0.1929453238], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.6245720587, 2.6801372535, -0.8945675247], "properties": {}}]}, "property": {"tag": "gdb", "index": 35399.0, "A": 3.12942, "B": 1.68269, "C": 1.38885, "mu": 2.9594, "alpha": 69.76, "homo": -6.82189798, "lumo": 0.49252634000000006, "gap": 7.31442432, "r2": 930.3822, "zpve": 3.0302342926000003, "U0": -66.53647172660058, "U": -66.92211168739986, "H": -67.2819008181979, "G": -62.068740806199784, "Cv": 27.848, "omega1": 3503.2669}, "smiles": "C#CC1OC2C3OC3C12\tC#C[C@H]1O[C@H]2[C@H]3O[C@H]3[C@@H]12\t\n"}, "25489": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.1661992492, 1.3190595507, 0.0109820248], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0148444375, 0.0679431509, 0.0033440804], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.138768587, -0.7072577304, 0.0082991946], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.0391898813, -2.0711914549, 0.0010572353], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.1485576243, -2.6509105091, -0.009291808], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.1810092088, -3.9901887003, -0.0158707651], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.9553991933, -4.7843304499, -0.0123015226], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.1991744528, -4.1483739011, -0.0012768826], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.2534009322, -2.7653736377, 0.0055848944], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7469218541, 1.7706722886, 0.0056322], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9082141259, -0.5101661788, -0.0072990071], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.1714272546, -4.4378861513, -0.0243581356], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.87178082, -5.8642974832, -0.0179283393], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.11619663, -4.7280354067, 0.0018950917], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.1855846044, -2.2151668669, 0.0141677193], "properties": {}}]}, "property": {"tag": "gdb", "index": 25489.0, "A": 5.33787, "B": 1.01211, "C": 0.85079, "mu": 3.2005, "alpha": 79.52, "homo": -6.6259759, "lumo": -0.9496778600000001, "gap": 5.676298040000001, "r2": 1285.1279, "zpve": 3.1268347626, "U0": -69.5508145616003, "U": -69.92665841840265, "H": -70.28644754919915, "G": -65.10629496539813, "Cv": 27.161, "omega1": 3509.7288}, "smiles": "N=COC1=NC=CC=C1\t[NH][CH]Oc1ncccc1\t\n"}, "53392": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.1593964493, 1.5116975269, -0.3513533804], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.066517893, 0.0738572905, -0.1452604024], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0045845287, -1.1151498794, 0.0351616044], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.1027710025, -2.5507742281, 0.2257075885], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.1242365006, -3.0432892256, 1.6406053235], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.1931726954, -4.0314459279, 1.3324084812], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.4640642744, -3.2576219097, 0.0442284014], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.7018800072, -2.7481209061, -0.530385223], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.9351948527, -3.794881562, -1.1631371377], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.0881474722, 1.9124112441, 0.0697034715], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.1468740309, 1.7603531387, -1.4183284288], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6751304076, 2.0393386866, 0.1233114572], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.6455262799, -3.0632977205, -0.3984463217], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7539787313, -3.4496753696, 1.9432766512], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.841844864, -5.0508117762, 1.1203927719], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.9921397959, -4.0754324538, 2.079329633], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.6598957314, -3.0604241857, -0.1179233362], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.6943282363, -1.7909546721, -1.0478219335], "properties": {}}]}, "property": {"tag": "gdb", "index": 53392.0, "A": 2.93708, "B": 1.00276, "C": 0.81736, "mu": 0.9639, "alpha": 81.79, "homo": -6.4110058400000005, "lumo": 0.9387933000000002, "gap": 7.349799140000001, "r2": 1442.7636, "zpve": 3.9758304426, "U0": -76.0100117910002, "U": -76.44972080360063, "H": -76.88665425339879, "G": -70.8178317683986, "Cv": 32.952, "omega1": 3535.0489}, "smiles": "CC#CC1NCC11CO1\tCC#C[C@H]1NC[C@]21CO2\t\n"}, "99416": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0566297008, 1.5581605149, 0.0792259774], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0020551402, 0.0348732241, 0.0009409233], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.7353782589, -0.4982436228, -1.2867693944], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.1310828224, -0.0121302201, -1.3118746365], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [3.2138526109, 0.3860019645, -1.2927915602], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.735626122, -1.9753958148, -1.2631191642], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.712460595, -3.1273173519, -1.2033589729], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.03117273, -0.0315215948, -2.4996952502], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.5485428867, 0.3513519956, -3.4208910529], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9444630747, 1.9973012682, 0.1054912347], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6004910228, 1.9827422179, -0.7691146096], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.5774418468, 1.8509939973, 0.9942953043], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5363911, -0.3868988436, 0.856516486], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.0003796371, -0.4014177046, -0.0126670849], "properties": {}}]}, "property": {"tag": "gdb", "index": 99416.0, "A": 1.72931, "B": 1.4608, "C": 1.29074, "mu": 3.9936, "alpha": 70.53, "homo": -9.85324794, "lumo": -1.0503600400000002, "gap": 8.8028879, "r2": 1109.9099, "zpve": 2.6983912696, "U0": -65.66320347779966, "U": -65.94769866480063, "H": -66.28177302260016, "G": -61.54584654379901, "Cv": 32.202, "omega1": 3134.2023}, "smiles": "CCC(C#N)(C#N)C#N\tCCC(C#N)(C#N)C#N\t\n"}, "113135": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.2187909899, 0.6967609995, 0.7917495214], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.1776041464, 0.2060243236, -0.469010708], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.5264702849, -0.4888951725, -0.4274647763], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.8494924195, -1.596260733, -1.3661232659], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.6078939321, -1.9356354037, 0.1149192192], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.3703009652, -2.5769613482, 0.4826285873], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.6474181992, -3.0430765501, 0.7736054771], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.7524344846, -2.2886842227, 0.9168805999], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-3.6867026906, -2.5529135375, 1.5439790078], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.535560708, -0.0461452619, 1.3173808777], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.2627763591, 1.0749848993, -1.1304486928], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5757371115, -0.464155176, -0.9065655843], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.3485005655, 0.1339020882, -0.0897623365], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.8671417066, -1.7202664135, -1.7156556443], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.0801264842, -1.9325958716, -2.0522940622], "properties": {}}]}, "property": {"tag": "gdb", "index": 113135.0, "A": 2.17953, "B": 1.30146, "C": 1.09885, "mu": 4.261, "alpha": 71.09, "homo": -8.073622380000002, "lumo": -0.5768816800000001, "gap": 7.496740700000001, "r2": 1155.2644, "zpve": 3.0453094082, "U0": -67.88487823079912, "U": -68.22044921560106, "H": -68.58023834639911, "G": -63.473284428600444, "Cv": 31.678, "omega1": 3809.9933}, "smiles": "OCC1CC1(C#N)C#N\tOC[C@H]1CC1(C#N)C#N\t\n"}, "79731": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.1396596754, 1.4658894493, 0.2291098134], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0228441149, 0.0818316476, 0.0411380675], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.3976533479, -0.541963372, 0.0368594731], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.5316036769, 0.176681208, -0.7081291846], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.1161871525, 0.8612425253, -1.9422945503], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-2.2934678738, -0.6094509131, -1.9983149177], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.1044541263, -1.2730952325, -1.307395744], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.2413677321, -0.5148504833, -1.3782563664], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.1007791449, -0.3689397365, -2.1984268659], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.0193714908, 1.7283289811, -0.0665636729], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.6528270466, -0.4897825495, 0.7466925051], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.700218717, -1.0798273586, 0.9319468295], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.5326581956, 0.2775700145, -0.3021209338], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.8972198142, 1.370829639, -2.4987385841], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.1363994603, 1.3164009671, -2.0342326293], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.1163109503, -2.3528895863, -1.4495704596], "properties": {}}]}, "property": {"tag": "gdb", "index": 79731.0, "A": 2.53044, "B": 1.82924, "C": 1.47906, "mu": 2.2549, "alpha": 67.77, "homo": -6.33481392, "lumo": -1.2734935200000002, "gap": 5.0613204000000005, "r2": 922.7415, "zpve": 3.3698053532000003, "U0": -68.4326709241989, "U": -68.8434814299996, "H": -69.22898533379923, "G": -63.677669254001046, "Cv": 28.947, "omega1": 3798.1238}, "smiles": "OC1C2C3CN3C2C1=O\tO[C@H]1[C@H]2[C@H]3CN3[C@H]2C1=O\t\n"}, "123458": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0120247035, 1.4312036737, 0.4951985326], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.099987799, -0.0518647541, 0.1960156975], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.3037371978, -0.6583657099, -0.382887326], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.1492121822, -0.4058858183, -1.1884957116], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.3484349595, 1.9901832828, 0.2017347409], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.2050995223, 2.6621043261, 1.0151425553], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [3.3290488791, 2.9932098359, 0.3628046319], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [3.240694621, 2.5278685975, -0.9468702255], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.0740143236, 1.9413438377, -1.0277964228], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7713762698, 1.9479868145, -0.1039156982], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.2647588547, 1.6017388555, 1.5480936439], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5618942506, -0.6853183489, 0.7883743922], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.5247986675, -1.7086389572, -0.2004612699], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.1688638017, -0.0321482897, -0.5975246979], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.1523282635, 2.9710716757, 2.048113704], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.7695826167, 1.484995979, -1.9588918964], "properties": {}}]}, "property": {"tag": "gdb", "index": 123458.0, "A": 5.08333, "B": 0.92758, "C": 0.82032, "mu": 4.5002, "alpha": 70.32, "homo": -6.97428182, "lumo": -0.26939286, "gap": 6.704888960000001, "r2": 1340.9254, "zpve": 3.3976698268, "U0": -69.56692371039985, "U": -69.97479538500023, "H": -70.36029928879985, "G": -64.85137857020136, "Cv": 27.792, "omega1": 3259.8265}, "smiles": "C(C1CO1)C1=CON=C1\tC([C@H]1CO1)c1conc1\t\n"}, "67989": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0269199401, 1.4564237102, 0.0551848441], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0518873606, -0.049020361, -0.0310642626], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0758144658, -0.6991860278, -1.3962343631], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.7578216425, -2.0408378505, -1.0916642273], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.1873491512, -2.8331884768, -1.8865914958], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.7527966011, -2.1607390049, 0.4216820184], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.7291454442, -2.3020496068, 0.890077697], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.6984215244, -0.7938191329, 1.0860134235], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.8154650254, -0.7449652816, 0.9734290438], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9159180273, 1.8886254227, -0.4168551622], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.8571491723, 1.856286225, -0.4521687284], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0050146972, 1.7848867475, 1.097469088], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7135233026, -0.1064760334, -2.0611399653], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8728325433, -0.8624852441, -1.9182515269], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.4904088192, -2.8485346157, 0.8281857988], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7809118376, -2.8261996688, 1.8459927325], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.4612463484, -2.737950257, 0.2029192841], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.2213214613, -0.2594155342, 1.8744051814], "properties": {}}]}, "property": {"tag": "gdb", "index": 67989.0, "A": 2.92477, "B": 1.70397, "C": 1.28151, "mu": 2.8535, "alpha": 74.99, "homo": -6.54162056, "lumo": -0.59592966, "gap": 5.94296976, "r2": 1006.9257, "zpve": 4.0408112657999995, "U0": -77.90561233780002, "U": -78.39737675860052, "H": -78.83431020839868, "G": -72.5704364082006, "Cv": 29.631, "omega1": 3150.9662}, "smiles": "CC12CC(=O)C3CC1N23\tC[C@@]12CC(=O)[C@H]3C[C@@H]1N23\t\n"}, "19247": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.0145736143, 1.3915473311, 0.1969106678], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0163741235, 0.0168357677, 0.0368801652], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.3289225138, -0.7234123659, 0.0505798335], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-2.0758282477, -0.1143711388, -1.0749738057], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.1334102955, -1.2223102692, -1.3360794216], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.2579856676, -0.5834353357, -1.4383404174], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.489425614, 0.3603745649, -2.5169838978], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.6724275685, 1.1208287744, -3.3681053772], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7519591127, 1.7133456634, -0.341624369], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7516442498, -0.3868005696, 0.7346264308], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.8434824977, -1.1679225684, 0.8926904743], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.0209820546, -0.4923354318, -1.0757722517], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.458941081, -2.144506131, -1.7984083166], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.0564612939, -1.3288818009, -1.4158753046], "properties": {}}]}, "property": {"tag": "gdb", "index": 19247.0, "A": 3.31903, "B": 2.01383, "C": 1.60153, "mu": 5.7601, "alpha": 61.29, "homo": -7.11033882, "lumo": 0.6476313200000001, "gap": 7.757970140000001, "r2": 806.106, "zpve": 2.9502871994000004, "U0": -60.27080197400087, "U": -60.624386905600645, "H": -60.95846126340019, "G": -56.17426176100026, "Cv": 25.741, "omega1": 3744.8873}, "smiles": "OC1C2NC2C1C#N\tO[C@H]1[C@H]2N[C@H]2[C@H]1C#N\t\n"}, "46941": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0449110278, -0.0404855388, 0.0539288534], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0280991222, 1.1691109251, 0.014663451], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.3686424113, 1.8903160728, -0.0614646785], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.3407895006, 3.2081827604, -0.8600395853], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.1135301752, 4.0224281223, -0.4815173275], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.1083395229, 4.0124094376, 0.9713005759], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.3469041709, 3.3475715253, 0.771185998], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.2456945411, 3.3466970658, -0.7137891498], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.2022733279, 2.0150943584, 0.0352237198], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.1087190169, 1.1861041082, -0.4481015625], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.643969334, 2.1252605447, 0.9738945257], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.3071036595, 3.0147304162, -1.9397287137], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.2552803913, 3.779023859, -0.6664606738], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.1539202989, 5.0542759056, -0.8413715123], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.1551088218, 3.5443011861, 1.465275689], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.9601751042, 3.5673770355, -1.4944380124], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.1239184932, 1.4426809859, -0.001627107], "properties": {}}]}, "property": {"tag": "gdb", "index": 46941.0, "A": 2.8808, "B": 1.8039, "C": 1.37469, "mu": 3.1993, "alpha": 71.38, "homo": -6.266785420000001, "lumo": -0.3129311, "gap": 5.956575460000001, "r2": 943.3349, "zpve": 3.754765029, "U0": -75.07247021540067, "U": -75.54513223339988, "H": -75.95635091019956, "G": -70.01422470359967, "Cv": 27.237, "omega1": 3211.6173}, "smiles": "O=C1CCC2OC3C2C13\tO=C1CC[C@H]2O[C@@H]3[C@H]2[C@H]13\t\n"}, "79572": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0486748753, 1.5528315613, -0.0274681027], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0968997168, 0.0481414047, 0.0692014697], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.3737750717, -0.711914257, -0.1986028913], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.5830657193, -0.0146179941, 0.3730103882], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [3.1777421263, -0.8429421111, 1.4837889318], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.9420046423, -0.0218073945, 1.7715460481], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.919582702, 1.0374507894, 2.842166678], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.7224136979, -0.7340773815, 1.2052144963], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0069892446, -1.8591033341, 1.9051134024], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8490086314, 2.0739239092, 0.3115380086], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.23330223, 1.8533228211, -1.0652576218], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.8930657201, 1.9092696177, 0.5736178721], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7698463043, -0.4804206262, -0.329181376], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.4123957372, -1.5303513267, -0.911012212], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.1357514164, 0.7936663359, -0.0943188815], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.130215155, -1.9283407029, 1.4365568923], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [4.0979156483, -0.4590807847, 1.9168200796], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.8875371252, 1.5440709615, 2.9187683545], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.1565876456, 1.7983769743, 2.6493380761], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.7050452498, 0.5979001718, 3.8241544114], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6064999004, -1.4864291417, 2.7349402388], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6601871529, -2.3948989845, 1.2218901392], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7145041233, -2.5861404279, 2.3201846283], "properties": {}}]}, "property": {"tag": "gdb", "index": 79572.0, "A": 2.04038, "B": 1.64098, "C": 1.4649, "mu": 0.2464, "alpha": 89.71, "homo": -6.704888960000001, "lumo": 2.48167968, "gap": 9.18656864, "r2": 1119.2063, "zpve": 5.5788540166, "U0": -95.27165570380026, "U": -95.9044840222019, "H": -96.46999133700028, "G": -88.55128345719929, "Cv": 36.735, "omega1": 3187.0405}, "smiles": "CC1C2C3CC3(C)C12C\tC[C@H]1[C@H]2[C@@H]3C[C@]3(C)[C@@]12C\t\n"}, "112089": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.0354295578, 1.5575803042, 0.0874448696], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0289618877, 0.1458101148, -0.0330324352], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.3398823627, -0.5447155451, 0.0292943936], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.0755933565, -0.2664066923, 1.3185250927], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-3.4042696244, -0.287754208, 1.3949712775], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-4.2643918439, -0.5764040111, 0.194951638], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-3.5631263579, -0.2528927442, -1.1173165453], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.8324348511, 1.0336223068, -1.2640881631], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-2.1012429398, -0.2422360883, -1.1982552838], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4159000486, 1.8983196025, -0.7272387893], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5321568438, -0.1552997542, -0.9623394459], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.6394856319, -0.2015195819, 0.8079053488], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.1283900705, -1.6252028408, -0.0237493787], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.4742729722, -0.0529619561, 2.1982936282], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.9049215498, -0.099088513, 2.3406482671], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-4.5519048928, -1.6382789371, 0.1921325519], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-5.2077859477, -0.0182338932, 0.253291576], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-4.0424876259, -0.6732598289, -1.9997530742], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.793076747, 1.5371497609, -2.2269615531], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.8111645846, 1.6860314451, -0.3955441847], "properties": {}}]}, "property": {"tag": "gdb", "index": 112089.0, "A": 2.88416, "B": 1.44119, "C": 1.17919, "mu": 1.3795, "alpha": 79.51, "homo": -6.155218680000001, "lumo": 0.48164178, "gap": 6.63686046, "r2": 1111.008, "zpve": 4.6933678492, "U0": -82.81939252700072, "U": -83.36568859339964, "H": -83.85402437779796, "G": -76.93786610819942, "Cv": 32.215, "omega1": 3836.9221}, "smiles": "OCC1C=CCC2CN12\tOC[C@H]1C=CC[C@H]2CN12\t\n"}, "81679": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.0665322382, 1.3906494181, 0.0525023598], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0081602562, -0.014049331, 0.0385213882], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.4132807253, -0.6223358911, -0.1258369275], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.2552906414, -0.3962351658, -1.6575959031], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.2518411766, -0.6200128078, -1.3798632511], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.5422588588, -2.0220646045, -1.2557834483], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.3067574421, -2.7812871521, -0.4886360582], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.1600027692, -3.9710562311, -0.3965154257], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.2821560987, -2.047183542, 0.1373423795], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8216305466, 1.7427306191, -0.069064701], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.6185387562, -0.4206263858, 0.8541263799], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.2462868545, -0.1936053956, 0.4296913651], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.7582428183, -1.0912805835, -2.3313371064], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.4480687583, 0.6396277842, -1.9327848073], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.0169324585, -0.2027460885, -2.0355608102], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.9845748269, -2.5661831327, 0.6354054562], "properties": {}}]}, "property": {"tag": "gdb", "index": 81679.0, "A": 3.85122, "B": 1.31866, "C": 1.23424, "mu": 4.2562, "alpha": 64.23, "homo": -6.870878500000001, "lumo": 1.20274388, "gap": 8.073622380000002, "r2": 1016.0643, "zpve": 3.4197110608, "U0": -68.82837910299907, "U": -69.24071344720055, "H": -69.6261901395987, "G": -64.06564939520061, "Cv": 29.08, "omega1": 3809.912}, "smiles": "OC1C2CC1OC(=O)N2\tO[C@H]1[C@H]2C[C@@H]1OC(=O)N2\t\n"}, "120581": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0587648078, 1.5166791351, -0.1913653285], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.1727070534, 0.0078085994, -0.0818287965], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.5242203001, -0.4312613313, 1.3414092861], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.6896578735, -1.8799881814, 1.3902683658], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.0205575302, -2.436110841, 1.2314422206], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.3209386864, -2.5210719843, 2.5601190294], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.8487074608, -1.7100998041, 3.736099597], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.70717056, -3.7715684078, 2.9494714626], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.2185895505, -4.8084726294, 3.3124160986], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8326608618, 2.0815410055, 0.1041795917], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.3081762926, 1.8046907995, -1.2169039497], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.8830781799, 1.8404886194, 0.453923963], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7189149966, -0.5407610539, -0.4044350675], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9826258604, -0.2955496384, -0.7572425964], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.4192612363, 0.1190767734, 1.6779652277], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.2930740748, -0.1626532887, 2.0222644002], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.1053767388, -3.3155653699, 0.599338477], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.8645545957, -1.7468488087, 1.1791197315], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.3826925745, -0.815583295, 3.4104989914], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.0299884458, -1.4077754933, 4.3966157089], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.5396386166, -2.3220995725, 4.3228118199], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.2236038129, -5.7247381824, 3.6161196871], "properties": {}}]}, "property": {"tag": "gdb", "index": 120581.0, "A": 3.64618, "B": 0.77083, "C": 0.72904, "mu": 1.4566, "alpha": 91.21, "homo": -6.225968320000001, "lumo": 1.25988782, "gap": 7.485856140000001, "r2": 1684.724, "zpve": 5.1951188538, "U0": -89.60656876059852, "U": -90.16478342019984, "H": -90.70457596199972, "G": -83.23632559779988, "Cv": 39.124, "omega1": 3503.4287}, "smiles": "CCCN1CC1(C)C#C\tCCCN1C[C@]1(C)C#C\t\n"}, "56283": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0576977477, 1.4412696046, -0.1655133381], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0703858902, -0.0404816379, 0.0759191326], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.245324541, -0.660237465, 1.1696159617], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.0281884946, -0.7107799544, -1.0937135596], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.074920837, -2.1343103058, -1.0237808337], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0634074139, -2.6630357112, -2.4441274425], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0353223034, -4.2003215921, -2.4703474149], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0932785516, -4.74527938, -3.8197035782], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.1965141049, -5.1628191429, -4.8920916194], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.0195429268, 1.9975463116, 0.7697689452], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7249082545, 1.7803365427, -0.8509338849], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.0192365125, 1.664244816, -0.6377450273], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.297112406, -0.0074076975, 1.9479675715], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.0372074854, -2.4108702386, -0.5773962151], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7079133104, -2.5267919525, -0.3643126786], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.0237641612, -2.3473583634, -2.8630685945], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7191713416, -2.2318083357, -3.07584265], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9951456723, -4.5290767392, -2.0544806976], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7457553512, -4.6445170587, -1.8419413467], "properties": {}}]}, "property": {"tag": "gdb", "index": 56283.0, "A": 6.43798, "B": 0.52601, "C": 0.49219, "mu": 4.3773, "alpha": 78.77, "homo": -7.40422194, "lumo": 0.6530736, "gap": 8.05729554, "r2": 2141.1858, "zpve": 4.2956732382, "U0": -79.56292265480133, "U": -80.01373391860157, "H": -80.47638214139823, "G": -74.07136280939922, "Cv": 35.19, "omega1": 3518.6189}, "smiles": "CC(=N)OCCCC#N\tC[C]([NH])OCCCC#N\t\n"}, "115913": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0801066556, 1.5543756542, 0.0332399099], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0189922292, 0.0265986244, -0.0319438647], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.7369294461, -0.4984681205, -1.248920738], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.8967208725, -2.0268394686, -1.2369621742], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.3390747683, -2.5566293118, -2.5939808002], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.269288985, -2.7355440994, -3.5968718099], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.2595658805, -1.6680970899, -3.7857098841], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.7579766284, -0.250571596, -3.6017197279], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0238254353, -0.0792669625, -2.4081562545], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.922934849, 1.9879778113, 0.1176347167], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.5448039607, 1.9564888393, -0.8703282224], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6609937619, 1.889751707, 0.8977522664], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.4604798821, -0.3740772413, 0.8698383798], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.0338123577, -0.3886457398, -0.0611648463], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.7441564297, -0.0415711801, -1.2743792421], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.6301767337, -2.3027405438, -0.4709516439], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0569338893, -2.4921374886, -0.9644306984], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.1307356008, -3.3019846059, -2.5810260898], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.48888219, -3.5220468094, -4.2024103982], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.0073594195, -1.7868641013, -4.5680607138], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.6255820506, 0.4332985019, -3.6206417181], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.0852014329, 0.0314557409, -4.4185914362], "properties": {}}]}, "property": {"tag": "gdb", "index": 115913.0, "A": 3.59129, "B": 1.11544, "C": 0.94005, "mu": 2.4561, "alpha": 82.31, "homo": -6.5171303, "lumo": 1.9320093999999999, "gap": 8.45186084, "r2": 1326.0875, "zpve": 5.3348221814, "U0": -88.6066586561987, "U": -89.2198947666003, "H": -89.7596600969987, "G": -82.15695820539958, "Cv": 33.563, "omega1": 3501.278}, "smiles": "CCC1CC2NC2CO1\tCC[C@H]1C[C@H]2N[C@H]2CO1\t\n"}, "4084": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.0482561904, 1.3675814108, -0.0463048896], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0616034711, -0.0285748526, 0.025232287], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.0743394317, -0.6017887566, 0.0769840736], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.4294665382, 0.0663084775, 0.11806344], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-3.2972837765, -0.6169460692, 1.0159121913], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-3.3157907851, -1.999955297, 0.7879267771], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-2.0658418077, -2.5963699607, 1.0082589293], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.1006121901, -2.1109034872, 0.0837203767], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8729488918, 1.6462833957, -0.0115879969], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.3451823975, 1.0952892186, 0.465594216], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.8623496929, 0.0775583513, -0.8977118243], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-4.0093648604, -2.4316471188, 1.5113938706], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.6566736444, -2.2099490153, -0.2454690943], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.3471728313, -2.4742947965, -0.9301789068], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.1271899566, -2.51257503, 0.3682058602], "properties": {}}]}, "property": {"tag": "gdb", "index": 4084.0, "A": 4.35253, "B": 1.55778, "C": 1.21392, "mu": 1.569, "alpha": 60.66, "homo": -6.977002960000001, "lumo": -0.15238384, "gap": 6.82189798, "r2": 946.4867, "zpve": 3.2555991074, "U0": -60.33066705399976, "U": -60.71494644479938, "H": -61.074762786998896, "G": -55.94459754500006, "Cv": 26.554, "omega1": 3821.3444}, "smiles": "ON=C1COCOC1\tON=C1COCOC1\t\n"}, "88546": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.2377894335, 1.5170514245, -0.4926192089], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0146288415, 0.074191305, -0.0993507036], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.1393354651, -0.8989711805, -0.0763799908], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.5060645418, -0.4861580908, 1.1746488995], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.2007587118, 0.3546416935, 2.0932978715], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.6384522402, 0.85691042, 2.0572510633], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.1504902271, 0.0354952696, 3.221285264], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.4493063156, 0.8537451855, 4.1601604361], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.4376845825, 1.1429499007, 3.157645855], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.2511844132, 1.8518387674, -0.2605397364], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.0776469017, 1.6399893171, -1.5691209436], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4664828413, 2.1800492132, 0.0220798046], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9724030428, -0.3083219747, -0.3547371812], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9911069837, -1.9397078467, -0.3521118933], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.1263798882, -0.5052070998, -0.3105670747], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.2924092318, 0.3214234024, 1.3758990396], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.8825594653, 1.9075141853, 2.2004385494], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.6035288807, -0.8823355834, 3.5777284789], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.2972834535, 2.2192302201, 3.0018476045], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.5143332433, 0.6691767116, 3.4190224961], "properties": {}}]}, "property": {"tag": "gdb", "index": 88546.0, "A": 3.37235, "B": 1.19935, "C": 1.11368, "mu": 2.5704, "alpha": 79.23, "homo": -5.820518460000001, "lumo": 2.1633063, "gap": 7.98382476, "r2": 1180.2974, "zpve": 4.6272169358, "U0": -81.20466805100017, "U": -81.7442429016006, "H": -82.23260589739884, "G": -75.34221682359711, "Cv": 32.698, "omega1": 3203.4456}, "smiles": "CC1CN1C12CC1OC2\tC[C@H]1CN1[C@]12C[C@H]1OC2\t\n"}, "81340": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0440637666, 1.4587494314, 0.133909458], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0142494553, -0.0261455152, 0.0179279441], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0083163105, -0.8555096484, -1.0410837049], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0295038218, -0.6123766129, -2.5106704041], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0671685846, -2.218228229, -0.3563685344], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.8791535697, -2.0776165179, 0.7654267398], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.058607087, -1.017118973, 1.1773258469], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.2103046328, -1.9789553915, 0.69982086], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.504141701, -3.0471920604, 1.538042835], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8352447297, 1.8375615515, 0.6703045789], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0662623048, 1.9397660832, -0.8480857441], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9237938216, 1.7986394213, 0.6948801191], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0527634007, 0.45620604, -2.7425600514], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8538997306, -1.0403479555, -3.0013963062], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9052131358, -1.077649422, -2.9805875533], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0404580691, -3.1407100509, -0.9274497992], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0579691094, -0.6843889771, 2.2090190202], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.1493711468, -1.5376710796, 0.3594725638], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.6478974029, -3.4045461841, 1.8131313317], "properties": {}}]}, "property": {"tag": "gdb", "index": 81340.0, "A": 2.70287, "B": 1.38698, "C": 1.13373, "mu": 1.8541, "alpha": 77.95, "homo": -6.1307284200000005, "lumo": 0.35102706, "gap": 6.47903434, "r2": 1157.3879, "zpve": 4.3083537506, "U0": -79.82026086460127, "U": -80.31803900480048, "H": -80.78068722759869, "G": -74.2327536228001, "Cv": 33.054, "omega1": 3748.8949}, "smiles": "CC1=C(C)C2OC1C2O\tCC1=C(C)[C@@H]2O[C@H]1[C@H]2O\t\n"}, "43456": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.0861031571, 1.2662455183, 0.0630484175], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0451054292, 0.0127748199, 0.0464635485], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.112336353, -0.7442859536, -0.0310637315], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.8454315647, -2.1062053936, -0.0165510705], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.7203214967, -2.9094574612, -0.0711245583], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.6562228907, -2.3197750261, 0.0813433972], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.2249501682, -0.9171352242, 0.1107005722], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.4967093183, -0.4969812941, 0.7131664442], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-2.3469824163, -0.5956475566, -0.7022807796], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8455199471, 1.6770551624, -0.005302264], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.0048366997, -2.881648472, -0.7893264982], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.8775088631, -2.912952493, 0.9723027823], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.1348629792, -1.2507103757, 1.172659102], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.5786061098, 0.5156914194, 1.1011606882], "properties": {}}]}, "property": {"tag": "gdb", "index": 43456.0, "A": 3.04459, "B": 1.49057, "C": 1.07921, "mu": 2.4394, "alpha": 63.82, "homo": -7.774296980000001, "lumo": -0.72926552, "gap": 7.045031460000001, "r2": 1048.7127, "zpve": 2.7383376048, "U0": -63.617504848599815, "U": -63.95596024180067, "H": -64.29003459959867, "G": -59.45100412619951, "Cv": 27.396, "omega1": 3493.9509}, "smiles": "N=C1OC(=O)CC11CO1\t[NH][C]1OC(=O)C[C@]21CO2\t\n"}, "108816": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.876906104, 1.1310332385, -0.0100076217], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.1167363428, -0.0290243255, -0.0419041251], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.2761883548, 0.1413515081, -1.0567337152], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.3874460731, -0.6865511005, -0.448162422], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [3.6065225705, -1.0456229758, -1.2321669201], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [4.5167906654, -1.7617719687, -0.4168745579], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.1279383968, -0.9860338042, 0.8248934375], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.8240657912, -0.3873024148, 1.3062034489], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.0733901286, 0.7983204143, 2.2566482555], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.3925134434, 2.0748469568, 0.2611386974], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.3411312973, 1.270401507, -0.9924716539], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.6817679379, 0.9499997746, 0.7108300447], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4287254959, -0.9319878536, -0.3434754768], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9930447411, -0.1860838178, -2.0652785611], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.5824708025, 1.1944686719, -1.1539844197], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.3069354878, -1.6386868132, -2.1154537911], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [4.0645805349, -0.1214806242, -1.6303061831], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [5.2751960717, -2.0015883031, -0.9563322296], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.7994606374, -1.5377139897, 1.4717393104], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.2237328937, -1.1258550529, 1.8541698544], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.6483542568, 1.5901944644, 1.764926677], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.1350819984, 1.2313464092, 2.6183079921], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.647565961, 0.4716282691, 3.1299512294], "properties": {}}]}, "property": {"tag": "gdb", "index": 108816.0, "A": 3.08972, "B": 0.99475, "C": 0.82013, "mu": 1.4813, "alpha": 88.34, "homo": -6.081747900000001, "lumo": 0.9442355800000001, "gap": 7.02598348, "r2": 1487.9502, "zpve": 5.5815479452000005, "U0": -94.27362318600034, "U": -94.88639670260001, "H": -95.45190401739994, "G": -87.58933325580108, "Cv": 37.707, "omega1": 3839.0643}, "smiles": "CC1CC(CO)=CC1C\tC[C@H]1CC(=C[C@H]1C)CO\t\n"}, "52636": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0514717019, 1.513211962, 0.051184743], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0047861802, 0.058753571, 0.0125925092], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0428310241, -1.1428986974, -0.0246648069], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0756872382, -2.6097532654, -0.0599818052], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.344772526, -3.2139713796, 0.089438002], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.7302279089, -3.0990385072, -1.2764213113], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.2642998445, -3.5236008796, -2.2752948951], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.8609824761, -3.9983143623, -3.4025728101], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.391414598, -4.4209155295, -4.4016773425], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5134830722, 1.9070266791, 0.9030958215], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.3766212946, 1.9454681707, -0.8597762892], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.0813249923, 1.8762221978, 0.1387221387], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.6727276348, -2.9586691455, 0.7962135429], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.7938779449, -2.8689911076, 1.0239267648], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.979007861, -2.8993466353, -0.7420056057], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.290175329, -4.3054001128, 0.0979506755], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.856192714, -4.7914975785, -5.2811769417], "properties": {}}]}, "property": {"tag": "gdb", "index": 52636.0, "A": 2.69293, "B": 0.68376, "C": 0.56246, "mu": 1.2481, "alpha": 100.0, "homo": -6.55522626, "lumo": -0.34286364, "gap": 6.21236262, "r2": 1946.4502, "zpve": 3.5905442300000003, "U0": -77.70865622460077, "U": -78.07162908920006, "H": -78.48284776599972, "G": -72.85876840259964, "Cv": 36.96, "omega1": 3506.1804}, "smiles": "CC#CC(C)C#CC#C\tCC#C[C@@H](C)C#CC#C\t\n"}, "91907": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0083396952, 1.5356698206, 0.0929309146], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.018292344, 0.019034643, -0.023929843], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.6508082706, -0.4872620473, -1.3235424268], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.5444705105, -2.01614099, -1.41806352], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.3956265992, -2.5589371145, -2.4228026351], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.8728832383, -2.6897467754, -0.1050724487], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.1865720207, -2.4515651254, 0.6083139742], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.9169108776, -1.8592370906, 1.1557345822], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.7628960604, -0.4700846024, 1.0908041416], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.0265368552, 1.9305944114, 0.0229527887], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.5941145324, 1.978896624, -0.7056505327], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.410556215, 1.8394607229, 1.055927366], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.0180637637, -0.3571061702, 0.0380607763], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.1579888644, -0.0293212246, -2.1904179115], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.70493412, -0.1871978328, -1.3470775374], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.5058972831, -2.2616832139, -1.6500963326], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.1419130428, -2.1673141616, -3.265483822], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.4583404531, -3.6880208002, -0.0056583543], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.6458481073, -3.2898706285, 1.1201747668], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.885221634, -1.7531359573, 0.1623960102], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.4898124109, -2.280738097, 2.0629660935], "properties": {}}]}, "property": {"tag": "gdb", "index": 91907.0, "A": 2.46636, "B": 1.48839, "C": 1.04228, "mu": 1.8498, "alpha": 78.63, "homo": -6.528014860000001, "lumo": 1.9973167600000004, "gap": 8.525331620000001, "r2": 1197.9911, "zpve": 4.976284775000001, "U0": -85.94102991220024, "U": -86.51377545939889, "H": -87.02785322819872, "G": -79.77500830639951, "Cv": 34.204, "omega1": 3804.7707}, "smiles": "CC1CC(O)C2CC2O1\tC[C@H]1C[C@@H](O)[C@H]2C[C@H]2O1\t\n"}, "78555": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0043347141, 1.5731017045, 0.0079515018], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.1160168792, 0.0643431298, -0.0517501267], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.691455995, -0.723098714, -1.2073996345], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.9062941917, -0.0320270832, -1.7930273689], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.5606382963, -0.3834438648, -3.0945098759], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.9643295757, 0.9934102689, -2.8903035767], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.6028143245, -0.0222144096, -0.4177566686], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.3725044194, -0.7389244988, 0.1764826015], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.4678426216, -1.8427177107, 1.1911956657], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8481111097, 2.0748273131, -0.4555119138], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9059714114, 1.910366189, -0.5156288368], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0751160936, 1.9197959311, 1.0452786927], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7485076051, -0.4442711872, 0.3750549696], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.132588305, -1.5127524227, -1.6997183216], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.6423787001, -0.4740413738, -3.1178067024], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.0431916129, -1.069418177, -3.7583923393], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.0477411298, 1.2379995411, -3.4175752787], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.6478390336, 1.8290342717, -2.7747468216], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.4955722893, -0.6549336125, -0.4000405368], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.8587573309, 0.9525558526, 0.0124427929], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.7574564158, -1.4556574876, 2.1765334093], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.507782745, -2.3560792121, 1.3102398453], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.2142775888, -2.5915749177, 0.9006715435], "properties": {}}]}, "property": {"tag": "gdb", "index": 78555.0, "A": 2.47839, "B": 1.44649, "C": 1.11527, "mu": 0.3114, "alpha": 90.91, "homo": -6.329371640000001, "lumo": 2.5823618600000002, "gap": 8.9117335, "r2": 1224.2039, "zpve": 5.580459489200001, "U0": -95.14229270819895, "U": -95.77854966300121, "H": -96.3440569777996, "G": -88.42504977259937, "Cv": 36.413, "omega1": 3210.4334}, "smiles": "CC1C2C3(CC3)CC12C\tC[C@H]1[C@H]2C3(CC3)C[C@@]12C\t\n"}, "10270": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0399875392, 1.4917041078, -0.1643458048], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0666091145, -0.0093618557, 0.1036924774], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.5463223477, -0.3519867378, 1.3405090982], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.5242492403, -0.5980750231, 0.0269995862], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.4314573513, -2.1048898834, -0.1109281443], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.6826928954, -2.7043396556, -1.1238179411], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.2919198935, -0.192462963, 1.2740381902], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-2.7886681966, 0.8946614743, 1.4309741014], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9843900349, 1.8600753063, -0.056464591], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.3827455803, 1.7128669377, -1.1790958248], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6919955852, 2.0292582822, 0.5314371331], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5239799681, -0.5235852084, -0.6630284364], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.3386214466, 0.3375654657, 1.980655202], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.0207696249, -0.1886465823, -0.8573709199], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.0735512214, -2.6326908358, 0.8006121705], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.3533178547, -0.963583089, 2.0730777534], "properties": {}}]}, "property": {"tag": "gdb", "index": 10270.0, "A": 2.39159, "B": 1.62315, "C": 1.23971, "mu": 1.9686, "alpha": 62.14, "homo": -6.911695600000001, "lumo": -1.48574244, "gap": 5.42595316, "r2": 1021.5279, "zpve": 3.4303507182000006, "U0": -66.8027896983995, "U": -67.16110941360125, "H": -67.54661331739932, "G": -62.257560710801016, "Cv": 31.882, "omega1": 3804.9012}, "smiles": "CC(O)C(C=O)C=O\tC[C@@H](O)C(C=O)C=O\t\n"}, "100190": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.2504496319, 1.6105187367, 0.2347085789], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0503709078, 0.1074564837, -0.0072769506], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.5155469547, -0.6921730366, 1.2304741476], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.2709057137, -0.2945199438, 2.34636476], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.45636039, -0.1697927137, -0.1491937], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.920936879, -1.1014474147, -0.7537129886], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.7749554691, -0.4526144018, -1.2283378042], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.2138594303, 0.3892972522, -2.3988107601], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.2445182293, -0.2257324095, -1.4847484648], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.3126077841, 1.867818755, 0.2878900622], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.2039732536, 2.2096197807, -0.5600704649], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.2072178536, 1.897417071, 1.1842508854], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.3963834314, -1.765307984, 1.0228682181], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.5845852223, -0.4945871981, 1.4005844665], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0272795256, -0.838911544, 3.1001758877], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.1149644505, 0.5583504806, 0.3716324819], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.4018454112, -1.4367673908, -1.491839105], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.0862920482, -0.0237689486, -3.3930491656], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.0840850733, 1.4641532638, -2.3479435707], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.7917364337, 0.4442830059, -0.8295556186], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.8339664088, -1.060682434, -1.8476264652], "properties": {}}]}, "property": {"tag": "gdb", "index": 100190.0, "A": 2.15702, "B": 1.30408, "C": 1.0665, "mu": 2.7128, "alpha": 78.32, "homo": -6.56338968, "lumo": -0.48436292000000003, "gap": 6.07902676, "r2": 1249.5103, "zpve": 4.8846095684, "U0": -85.82905500119988, "U": -86.35420780979959, "H": -86.86828557859943, "G": -79.75138881120036, "Cv": 37.646, "omega1": 3838.2519}, "smiles": "CC(CO)(C=O)C1CC1\tC[C@@](CO)(C=O)C1CC1\t\n"}, "83839": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.2243599245, 1.4721565293, 0.2567914249], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0155445231, -0.0024198408, 0.0203464891], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.5445438304, -0.5955785725, -1.2587257284], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.0650706066, 0.2768982597, -2.3971396418], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [2.4809528326, 0.3830435286, -2.4076706862], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.9858213697, 0.9750050915, -1.2300122471], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.6446113327, 0.1838705826, 0.0388436453], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [3.3813006063, 0.2057481271, 0.9994099014], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.4029123014, -0.6438297637, -0.003520684], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5049545924, 2.1138072451, -0.242078162], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.2174925138, 1.7615590416, -0.104199926], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.1786599074, 1.6983607483, 1.3267976676], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7134646903, -0.6309230451, 0.525609017], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.1072099236, -1.5388122458, -1.5695052782], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7982205218, -0.1724021463, -3.3565004326], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.6172596208, 1.2828064316, -2.3691579663], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [4.0741470584, 1.0108502327, -1.3179284072], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.6265764672, 2.0141378832, -1.1161679194], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.5013770789, -1.5774238869, 0.5397993639], "properties": {}}]}, "property": {"tag": "gdb", "index": 83839.0, "A": 2.04866, "B": 1.80995, "C": 1.26796, "mu": 3.2138, "alpha": 75.18, "homo": -6.24773744, "lumo": -0.57416054, "gap": 5.6735769, "r2": 1066.2362, "zpve": 4.356817254, "U0": -80.86164114260002, "U": -81.37166441280081, "H": -81.83431263559902, "G": -75.27018824779954, "Cv": 31.363, "omega1": 3173.0402}, "smiles": "CC1C2COCC(=O)C12\tC[C@H]1[C@H]2COCC(=O)[C@@H]12\t\n"}, "121803": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.1135643784, 1.5689994161, -0.1044665711], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0386460553, 0.0410075665, -0.0482873887], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.3979602341, -0.481583387, 0.0738609011], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.4602502942, -2.0110271436, 0.1464484817], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.8921773091, -2.5964931486, 0.066331], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-3.8042813724, -2.128709649, 1.2065427506], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-3.5467648914, -2.2132404802, -1.1390094162], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.7826111442, -4.0779010847, 0.1088063829], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-2.6759938291, -5.2288387361, 0.1140661059], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.1480119201, 1.9139504706, -0.1954497703], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4457335885, 1.9613905783, -0.9609101073], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.3094056947, 2.0200398183, 0.8000174742], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5029567665, -0.3833344354, -0.9482688586], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.6328242152, -0.3253511491, 0.7992773781], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.8608353072, -0.044388658, 0.9669385276], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.9916753648, -0.1386498296, -0.7814224024], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.8795649452, -2.4414324268, -0.6808257535], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9860603217, -2.3724833698, 1.0667201732], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.94931394, -1.049197277, 1.1352787905], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-4.7785018065, -2.6149296407, 1.1265941662], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.365197264, -2.3707708157, 2.1771717798], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.0296554684, -2.5410139684, -1.8839671237], "properties": {}}]}, "property": {"tag": "gdb", "index": 121803.0, "A": 3.29536, "B": 0.71349, "C": 0.6737, "mu": 3.507, "alpha": 83.53, "homo": -8.06001668, "lumo": 0.53878572, "gap": 8.5988024, "r2": 1781.0746, "zpve": 5.2037992904, "U0": -89.64488241179924, "U": -90.18919204600009, "H": -90.72898458779842, "G": -83.28734697280099, "Cv": 39.975, "omega1": 3800.0525}, "smiles": "CCCCC(C)(O)C#N\tCCCC[C@@](C)(O)C#N\t\n"}, "19804": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.0440963993, 0.0036241848, -0.1210225264], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0434843103, 1.196039772, -0.044147456], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.1585045651, 2.2645148313, 0.0991201847], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0553519705, 3.3564917907, 0.0826806554], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.0582867103, 2.2790012698, -0.0024003623], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.4291052497, 2.913560485, -1.3608996666], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.3059412407, 2.9970677562, -2.3104441998], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.3757020702, 4.0005002061, -1.2286340904], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.94344604, 2.2801499636, -0.6612480986], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.636907004, 2.1900159997, 1.0823135217], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0896822145, 4.1061386953, 0.8700917873], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.8694433458, 2.1714485056, 0.7160566781], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.4503907351, 3.146476609, -1.6438647113], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5159443817, 3.4389886547, -3.279907697], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4776823897, 2.2462080463, -2.334261499], "properties": {}}]}, "property": {"tag": "gdb", "index": 19804.0, "A": 4.15786, "B": 2.01457, "C": 1.8093, "mu": 1.2118, "alpha": 63.76, "homo": -6.36474646, "lumo": -0.8843705000000001, "gap": 5.48037596, "r2": 758.0921, "zpve": 3.248769046, "U0": -64.48391582459949, "U": -64.89415489100008, "H": -65.25397123319961, "G": -60.08543791720019, "Cv": 24.586, "omega1": 3203.8462}, "smiles": "O=C1CC2C1C1CN21\tO=C1C[C@H]2[C@@H]1[C@H]1CN21\t\n"}, "123932": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0160397198, 1.4353537738, 0.0719826202], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.4318112815, 1.959902533, 0.0200697215], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [2.2199662145, 1.4484562209, 1.1121275982], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.959907356, 0.1387094001, 1.2980237128], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.9185805559, -0.6066091184, 0.7863773332], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.1134003254, -0.0254309985, 0.0059802647], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.1289903069, -1.8977658758, 1.3222205623], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [2.214259063, -1.9469403317, 2.0909319285], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [2.7082188543, -0.6794777408, 2.0697604383], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4701941805, 1.7715165049, 1.0121709284], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.5871329937, 1.8770287751, -0.7494480657], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.9076252284, 1.6682615674, -0.9259975615], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.4647961486, 3.0475685281, 0.1145304866], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0942628623, -0.3507415296, -0.9547654299], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5402486955, -2.7905826281, 1.1697164122], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.522029697, -0.4472944704, 2.6118629502], "properties": {}}]}, "property": {"tag": "gdb", "index": 123932.0, "A": 3.55321, "B": 1.61744, "C": 1.15028, "mu": 3.4828, "alpha": 70.24, "homo": -5.259963620000001, "lumo": 1.06940802, "gap": 6.329371640000001, "r2": 1008.4799, "zpve": 3.5155768230000004, "U0": -68.57150348700105, "U": -69.00351167339927, "H": -69.38901557720045, "G": -63.774351358199795, "Cv": 26.998, "omega1": 3683.8521}, "smiles": "C1COC2=C(N1)C=NN2\tC1COc2c(N1)cn[nH]2\t\n"}, "84846": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.4802774376, 0.5904606036, -0.9963065799], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0739348213, -0.2701899238, 0.0760894358], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.6231685826, 0.1627053001, 1.4068632569], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0210769316, -0.0087155575, 2.5610869183], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.3847487399, -0.6382071066, 2.6711069705], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.1620273469, -0.6175217396, 1.3656831756], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.3048787699, 0.6870928884, 0.6004888881], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.4322639232, -0.4344900475, 0.0736685465], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.91108474, -1.1651591454, -1.0193388778], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.1262675757, 1.4662003328, -0.8007246159], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5054679864, -1.2424347423, -0.1979012274], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.6165040489, 0.603144063, 1.3783724617], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.4522936789, 0.2982615961, 3.4905661348], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.2712143747, -1.6772165937, 3.0136159758], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.9618488616, -0.1331647333, 3.4574717693], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.0188332216, -1.2822007018, 1.3191224634], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.2370258232, 0.851463995, 0.072996174], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.8418375911, 1.5752896086, 1.0195194443], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.5461365675, -0.7386870759, -1.805156004], "properties": {}}]}, "property": {"tag": "gdb", "index": 84846.0, "A": 2.27259, "B": 1.82857, "C": 1.22164, "mu": 1.7854, "alpha": 75.98, "homo": -6.72665808, "lumo": 0.25306602, "gap": 6.9824452400000006, "r2": 1053.0775, "zpve": 4.3536607316, "U0": -80.65366441240076, "U": -81.165129886801, "H": -81.6277781095992, "G": -75.04359892000086, "Cv": 32.842, "omega1": 3789.2381}, "smiles": "OC1C=CCC2CC12O\tO[C@H]1C=CC[C@H]2C[C@@]12O\t\n"}, "57683": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0775898348, 1.5772595104, 0.0014341253], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0405961822, 0.0315735444, 0.0374573373], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.8512435652, -0.4862891518, 1.2484363954], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.4225949241, -0.4998011463, 0.065911609], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.2484413103, -0.0663469987, 1.2960988005], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-3.6063435692, -0.6041268243, 1.2480021052], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-4.6767707286, -1.036379504, 1.1960645081], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.6543545232, -0.4820214392, -1.193286869], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.150818672, -0.9058152734, -2.202735803], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.1058752475, 1.928034461, -0.118269631], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.5103892453, 1.9642789795, -0.8356398696], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.3138605908, 2.0044104095, 0.9299683352], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.4661921771, -0.0760640234, 2.1872200099], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8176146421, -1.5780162941, 1.3050244272], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.8982653132, -0.1855160737, 1.1588708876], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.9350439378, -0.1630891186, -0.8402837461], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.3990086182, -1.5928728688, 0.0233915505], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.7799233394, -0.4090685684, 2.2245353737], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.3170553477, 1.0246737243, 1.3588113404], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.5919980642, -1.2788548144, -3.0939496466], "properties": {}}]}, "property": {"tag": "gdb", "index": 57683.0, "A": 2.9733, "B": 0.8167, "C": 0.75068, "mu": 4.0749, "alpha": 85.85, "homo": -7.425991059999999, "lumo": 0.8353899800000001, "gap": 8.26138104, "r2": 1570.0969, "zpve": 4.5676783926, "U0": -85.50553866659997, "U": -85.98924851299914, "H": -86.47761150879893, "G": -79.71152411019892, "Cv": 38.48, "omega1": 3501.4109}, "smiles": "CC(C)(CCC#N)C#C\tCC(C)(CCC#N)C#C\t\n"}, "127158": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.014140016, 1.5063506519, 0.1784007421], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.0228639191, 0.0599924955, 0.0103536906], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.7564358164, -0.6223850957, 1.032594782], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.3826105842, -0.4570585078, -0.0681780366], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.0272241829, -0.1020484937, -1.3695445144], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-2.9985542927, 0.7512369772, -1.524219022], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-3.25756081, 0.7490202995, -2.8503568684], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-2.3882469717, -0.1536295673, -3.4735395065], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.6578172009, -0.655636227, -2.5870062618], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.0508819446, 1.8509543263, 0.1287647811], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.5444546423, 1.996538717, -0.6232508215], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4144893317, 1.838163782, 1.1430264382], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.3650750878, -0.4692327643, 2.0562651346], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7769734435, -1.6976577839, 0.8310816024], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.7858950306, -0.2534264002, 1.0089143312], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.338260813, -1.5491487654, -0.0077878065], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.0352437204, -0.103730734, 0.7501787555], "properties": {}}]}, "property": {"tag": "gdb", "index": 127158.0, "A": 4.28801, "B": 0.9475, "C": 0.8871, "mu": 3.1689, "alpha": 71.15, "homo": -6.321208220000001, "lumo": -1.8857500200000001, "gap": 4.4381793400000005, "r2": 1337.3744, "zpve": 3.6628993426000003, "U0": -67.04448135320027, "U": -67.46220355460053, "H": -67.87339501999872, "G": -62.03872663199977, "Cv": 30.774, "omega1": 3120.3108}, "smiles": "CN(C)CC1=NON=N1\tCN(C)Cc1nonn1\t\n"}, "65897": {"molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.0071993674, 1.4590039591, -0.0813962163], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0092538786, 0.0512236048, -0.0025834689], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.1432315536, -0.5626753947, 1.4310241368], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.1657891913, -1.1467254651, 1.3506965762], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.4314096862, -0.5220608699, 0.0846365614], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.8758689283, -0.552282883, -1.0002700853], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.6207342134, -1.0474579245, -1.8135218333], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.5089500544, -1.6135331272, -2.7982899942], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [2.6206776087, -2.7976606113, -3.0142132075], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8948227214, 1.7698719121, -0.2161347541], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9267281509, -1.3131338382, 1.5751871169], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.2126555515, 0.2192814403, 2.1973288807], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.1725339596, 0.2826938718, 0.154260032], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.719232827, -1.2419064039, -0.6867332229], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.0994112907, -0.8616540803, -3.3598722517], "properties": {}}]}, "property": {"tag": "gdb", "index": 65897.0, "A": 3.48576, "B": 0.7917, "C": 0.71288, "mu": 3.1425, "alpha": 74.03, "homo": -7.2191844199999995, "lumo": -2.0218070200000002, "gap": 5.197377400000001, "r2": 1539.1216, "zpve": 2.981280984, "U0": -66.03134650839979, "U": -66.35532543680009, "H": -66.71511456759967, "G": -61.677876256599774, "Cv": 31.444, "omega1": 3809.8151}, "smiles": "OC1(COC1)C#CC=O\tOC1(COC1)C#CC=O\t\n"}}